Standard Compound Records

Database Entry: cq_00643

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3',5'-Cyclic GMP;Guanosine 3',5'-cyclic monophosphate;Guanosine 3',5'-cyclic phosphate;Cyclic GMP;cGMP
Synonyms:3',5'-Cyclic GMP;Guanosine 3',5'-cyclic monophosphate;Guanosine 3',5'-cyclic phosphate;Cyclic GMP;cGMP;7665-99-8;EINECS 231-641-6;Guanosine cyclic 3',5'-(hydrogen phosphate);Guanosine cyclic monophosphate;2-amino-9-[(1R,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]non-8-yl]-3H-purin-6-one;HMDB01314;;cyclic-GMP;guanosine 3',5'-cyclic-monophosphate;guanosine cyclic-monophosphate;guanosine-cyclic-phosphoric-acid;2-amino-9-[(1R,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3,lambda5-phosphabicyclo[4.3.0]non-8-yl]-3H-purin-6-one
Molecular Weight:345.205341
Formula:C10H12N5O7P
CAS:7665-99-8
Isomeric SMILES:C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O
Canonical SMILES:C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O
InChI:InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 3.4 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.59 [Predicted by ALOGPS]; -2.8 [Predicted by PubChem via XLOGP]; -4.57 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00942
PubChem SID:166836
PubChem CID:24316
ChemIDplus:007665998
CHEBI:16356
HMDB:|HMDB01314|
PDB Component ID:
MetaCyc ID:|CGMP|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3252320,24,622144.5N_AN_AN_A
2C2302833,18,7,81167.7N_AN_AN_A
3C4282629,26,2044117.0N_AN_AN_A
4C4292728,23,2477149.5N_AN_AN_A
5C4262428,21,1388156.5N_AN_AN_A
6C4272522,23,211010153.5N_AN_AN_A
7C3333130,34,17,113381.2N_AN_AN_A
8C3323034,31,15,105571.3N_AN_AN_A
9C3343233,32,19,126681.2N_AN_AN_A
10C3312932,24,17,99983.1N_AN_AN_A
11N222027,3,41111N_AN_AN_AN_A
12N232129,27,51313N_AN_AN_AN_A
13N201825,281212N_AN_AN_AN_A
14N211926,271414N_AN_AN_AN_A
15N242225,29,311515N_AN_AN_AN_A
16O151332,11616N_AN_AN_AN_A
17O161435,21818N_AN_AN_AN_A
18O1311261717N_AN_AN_AN_A
19O1412351918N_AN_AN_AN_A
20O181630,352020N_AN_AN_AN_A
21O171533,312121N_AN_AN_AN_A
22O191734,352222N_AN_AN_AN_A
23P353316,14,18,192323N_AN_AN_AN_A
24H7630N_AN_A4.035N_AN_AN_A
25H8630N_AN_A4.285N_AN_AN_A
26H11933N_AN_A3.91N_AN_AN_A
27H10832N_AN_A3.66N_AN_AN_A
28H121034N_AN_A3.65N_AN_AN_A
29H9731N_AN_A6.03N_AN_AN_A
30H6525N_AN_A8.15N_AN_AN_A
31H3322N_AN_A6.63N_AN_AN_A
32H4322N_AN_A6.63N_AN_AN_A
33H5423N_AN_A4.0N_AN_AN_A
34H1115N_AN_A4.81N_AN_AN_A
35H2216N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:345.047434276
C13N14 Mass data:355.080982654
C12N15 Mass data:350.032608742
C13N15 Mass data:360.06615712

Miscellanea

Order_Status:DONE
Organism:afu; ago; ana; atc; atu; ava; bba; bbr; bja; bpa; bpe; bta; bur; cal; cel; cfa; cgb; cgl; cjk; cne; ctc; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eba; eca; ecc; ece; ecj; eco; ecs; ehi; eosa; etae; gox; hdu; in; hit; hma; hsa; lac; lic; lil; lpf; lpl; lpn; lpp; mac; map; mba; mbo; mja; mka; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; noc; nph; nwi; pab; pae; pai; pfa; pfl; pfo; pfu; pho; plu; pmt; pmu; ppr; ppu; psb; psp; pst; rba; reu; rno; rpa; sai; sce; sco; sec; sfl; sfx; sil; sma; sme; son; spo; spt; sso; tm; sto; stt; sty; syn; tbr; tcr; tde; tel; tfu; tko; tpa; vch; vfi; vpa; vvu; vvy; wsu; xcv; ype; ypk; ypm; yps; abo; aeh; aha; azo; bpm; bxe; cpf; cpr; cya; cyb; dde; dre; eci; ecp; ecsv; emte; esja; espu; fal; gfo; gga; hch; hin; hso; hwa; jan; ko; lma; mag; maq; mav; mfa; mkm; mmc; mst; mva; mxa; pat; pen; pin; pol; ptr; rde; reh; ret; rha; rle; rpb; rru; sat; saz; sbo; sde; sdy; sfr; sgl; she; shm; shw; ssc; ssn; stm; syc; syd; syf; syg; tbd; tcx; tdn; ter; xac; xcb; xcc; xfa; xft; xla; xoo; ypa; ypn; human; lpne272624; neur228410; pmar74547; selo269084; aba; afm; ani; aor; apl; asu; bbt; bml; bra; cbd; cmi; dpkn; ecv; ent; fjo; hip; hiq; lip; mbb; mbu; mcc; mdo; mgi; mhu; mjl; msi; nha; pau; pic; pmy; ppf; rci; rpd; sbm; sen; sfv; shn; sit; slo; smd; spc; spu; sun; syx; tan; tet; vco; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_14889||cq_11246|
Comments: