[(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate

C17H25N3O8 — CID 56625179

IUPAC[(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate
SMILESC=Cc1cn([C@@H]2O[C@H](COC(=O)OCCCOCC)[C@@H](O)[C@H]2O)c(=O)nc1N
InChIInChI=1S/C17H25N3O8/c1-3-10-8-20(16(23)19-14(10)18)15-13(22)12(21)11(28-15)9-27-17(24)26-7-5-6-25-4-2/h3,8,11-13,15,21-22H,1,4-7,9H2,2H3,(H2,18,19,23)/t11-,12-,13-,15-/m1/s1
InChIKeyWVRRCLWLMFCDLW-RGCMKSIDSA-N
MW399.40 g/mol
LogP-0.33
Rot. Bonds9

About [(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate

[(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate (PubChem CID 56625179) has the molecular formula C17H25N3O8 and a molecular weight of 399.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate
PubChem CID56625179
Molecular FormulaC17H25N3O8
Molecular Weight399.40 g/mol
Exact Mass399.16
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate
SMILESC=Cc1cn([C@@H]2O[C@H](COC(=O)OCCCOCC)[C@@H](O)[C@H]2O)c(=O)nc1N
InChIInChI=1S/C17H25N3O8/c1-3-10-8-20(16(23)19-14(10)18)15-13(22)12(21)11(28-15)9-27-17(24)26-7-5-6-25-4-2/h3,8,11-13,15,21-22H,1,4-7,9H2,2H3,(H2,18,19,23)/t11-,12-,13-,15-/m1/s1
InChIKeyWVRRCLWLMFCDLW-RGCMKSIDSA-N
XLogP-0.33
TPSA155.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409773
methyl 3-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoate
CID 54077597
[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875350
pentyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 150945404
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-methylpent-1-enyl)pyrimidin-2-one
CID 54162200
[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357378
3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
CID 54119060
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane
CID 131845132
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 22792056
4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one
CID 129128555
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[3-(dimethylamino)-2-methylprop-1-enyl]pyrimidin-2-one
CID 70569698
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate (CID 56625179) is [(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate is C=Cc1cn([C@@H]2O[C@H](COC(=O)OCCCOCC)[C@@H](O)[C@H]2O)c(=O)nc1N.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate?
The InChIKey is WVRRCLWLMFCDLW-RGCMKSIDSA-N. The full InChI is InChI=1S/C17H25N3O8/c1-3-10-8-20(16(23)19-14(10)18)15-13(22)12(21)11(28-15)9-27-17(24)26-7-5-6-25-4-2/h3,8,11-13,15,21-22H,1,4-7,9H2,2H3,(H2,18,19,23)/t11-,12-,13-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate?
[(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate has a molecular weight of 399.40 g/mol, XLogP of -0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate is sourced from PubChem (CID 56625179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).