Standard Compound Records

Database Entry: cq_01488

2D-Structure

3D-Structure

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Basic Information

Name:5-Methylcytosine
Synonyms:5-Methylcytosine;2(1H)-Pyrimidinone, 4-amino-5-methyl- (9CI);5-Methylcytosine (VAN);554-01-8;58366-64-6;Cytosine, 5-methyl- (VAN) (8CI);EINECS 209-058-3;NSC 137776;4-amino-5-methyl-3H-pyrimidin-2-one;4-Amino-5-methyl-2-pyrimidinol;4-amino-5-methyl-2-(1H)-Pyrimidinone;5-Methylcytosine>96;5-methyl-Cytosine
Molecular Weight:125.12858
Formula:C5H7N3O
CAS:554-01-8;58366-64-6
Isomeric SMILES:CC1=C(NC(=O)N=C1)N
Canonical SMILES:CC1=C(NC(=O)N=C1)N
InChI:InChI=1/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
Experimental Water Solubility:34.5 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:8.97 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.63 [Predicted by ALOGPS]; -1 [Predicted by PubChem via XLOGP]; -0.92 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02376
PubChem SID:206991
PubChem CID:65040
ChemIDplus:000554018
CHEBI:
HMDB:|HMDB02894|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00434 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H5416N_AN_A1.71N_AN_AN_A
2H6416N_AN_A1.71N_AN_AN_A
3H7416N_AN_A1.71N_AN_AN_A
4C3131015,9,422133.0N_AN_AN_A
5C4151213,14,1633106.5N_AN_AN_A
6C4141115,11,1044161.5N_AN_AN_A
7C41299,11,855156.0N_AN_AN_A
8C116135,6,7,15116.7N_AN_AN_A
9N9613,1277N_AN_AN_AN_A
10N11814,12,388N_AN_AN_AN_A
11N10714,1,266N_AN_AN_AN_A
12O851299N_AN_AN_AN_A
13H4313N_AN_A7.5N_AN_AN_A
14H3211N_AN_A8.0N_AN_AN_A
15H1110N_AN_A6.49N_AN_AN_A
16H2110N_AN_A6.49N_AN_AN_A

Mass Spectra related

C12N14 Mass data:125.058911862
C13N14 Mass data:130.075686051
C12N15 Mass data:128.050016542
C13N15 Mass data:133.066790731

Miscellanea

Order_Status:DONE
Organism:ago; ama; ava; bba; bce; bcl; bfl; bja; blo; bma; bme; bps; cal; cgb; cpe; ctc; daga; dame; dar; dcgr; ddha; dkla; dkwa; dncr; dsba; dsmi; dspd; dyli; eath; ecc; ece; ecj; ecn; eco; ecs; ehvu; eppa; gox; gvi; lic; lil; mac; map; mca; mlo; mma; mmy; nma; nph; pae; par; pfl; pma; pmm; pmn; pmt; pmu; ppr; ppu; psp; r; a; rco; reu; rfe; rso; rty; sai; sce; sec; sil; sme; spt; sso; stm; sto; stt; sty; syc; syn; syw; tfu; tpv; vfi; vpa; vvu; vvy; ype; ypk; ypm; yps; zmo; aau; aha; ana; art; ayw; azo; bmf; bpm; bpn; bte; btl; bxe; cch; chu; cpf; cpr; csa; cya; cyb; dcin; dcnb; dfru; dps; dtni; eci; ecp; emte; fra; hch; hwa; ko; ldb; lsa; msm; mta; nca; pat; pca; pen; pfo; pmi; ppd; rba; rbe; rde; reh; ret; rha; rle; rsp; sab; sak; she; shm; shw; sma; son; syd; sye; syf; syg; tbd; tdn; tel; wsu; xac; xcb; xcc; xcv; xoo; ypa; ypn; hsa; afm; aor; aph; bml; bmn; bpd; bpl; cba; cbf; cbh; cbo; ech; ecv; jan; kra; mbn; mbu; mem; mmq; mms; msi; nmc; ots; pau; pic; pmb; pmc; pme; pmf; pmg; psb; pst; rci; rme; sbl; sbm; sen; shn; sit; spc; syr; syx; xom; ypi
Location:Fridge C UW Box 3 A5
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: