Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50714
Common Name:	5-hydroxymethyldeoxycytidylic acid
Systematic Name:	2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)
Synonyms:	5-Hmdcyt [PubChem Synonyms]
Exact Mass:	337.0675 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H16N3O8P
InChIKey:	BTIWPBKNTZFNRI-XLPZGREQSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleotides [C0001509]
ClassyFire subclass:	Pyrimidine deoxyribonucleotides [C0002148]
ClassyFire direct parent:	Pyrimidine 2'-deoxyribonucleoside monophosphates [C0002158]
SMILES:	C1[C@@H]([C@@H](COP(=O)(O)O)O[C@H]1n1cc(CO)c(N)nc1=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	261.17 Å3 molecule-1
Toplogical Polar Sufrace Area:	179.43 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	10
logP:	0.17
Molar Refractivity:	72.71
Fraction sp3 Carbons:	0.60
sp3 Carbons:	6

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y