4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one

C21H19N5O7 — CID 67895065

IUPAC4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@]2(C(=O)c3cccnc3)O[C@H](CO)[C@@H](O)[C@]2(O)C(=O)c2cccnc2)c(=O)n1
InChIInChI=1S/C21H19N5O7/c22-15-5-8-26(19(31)25-15)21(17(29)13-4-2-7-24-10-13)20(32,18(30)14(11-27)33-21)16(28)12-3-1-6-23-9-12/h1-10,14,18,27,30,32H,11H2,(H2,22,25,31)/t14-,18-,20-,21-/m1/s1
InChIKeyWHFXHVOYONOPES-CVDLLHPYSA-N
MW453.41 g/mol
LogP-1.48
Rot. Bonds6

About 4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 67895065) has the molecular formula C21H19N5O7 and a molecular weight of 453.41 g/mol. Its IUPAC name is 4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID67895065
Molecular FormulaC21H19N5O7
Molecular Weight453.41 g/mol
Exact Mass453.13
IUPAC Name4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@]2(C(=O)c3cccnc3)O[C@H](CO)[C@@H](O)[C@]2(O)C(=O)c2cccnc2)c(=O)n1
InChIInChI=1S/C21H19N5O7/c22-15-5-8-26(19(31)25-15)21(17(29)13-4-2-7-24-10-13)20(32,18(30)14(11-27)33-21)16(28)12-3-1-6-23-9-12/h1-10,14,18,27,30,32H,11H2,(H2,22,25,31)/t14-,18-,20-,21-/m1/s1
InChIKeyWHFXHVOYONOPES-CVDLLHPYSA-N
XLogP-1.48
TPSA190.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one 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

4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 67027078
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 175936809
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 70004236
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 150136971
4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one
CID 174545877
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one
CID 172696809
4-amino-1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidin-2-one
CID 10934069
4-amino-1-[(2R,4R,5R)-3,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54511500
4-amino-1-[(2S,3R,4R,5R)-3-butyl-2-dimethylsilyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 154293662

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one (CID 67895065) is 4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@]2(C(=O)c3cccnc3)O[C@H](CO)[C@@H](O)[C@]2(O)C(=O)c2cccnc2)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is WHFXHVOYONOPES-CVDLLHPYSA-N. The full InChI is InChI=1S/C21H19N5O7/c22-15-5-8-26(19(31)25-15)21(17(29)13-4-2-7-24-10-13)20(32,18(30)14(11-27)33-21)16(28)12-3-1-6-23-9-12/h1-10,14,18,27,30,32H,11H2,(H2,22,25,31)/t14-,18-,20-,21-/m1/s1.
What are the key properties of 4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 453.41 g/mol, XLogP of -1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 67895065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).