4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one

C10H15N3O6 — CID 54100591

IUPAC4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](COCO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C10H15N3O6/c11-6-1-2-13(10(17)12-6)9-8(16)7(15)5(19-9)3-18-4-14/h1-2,5,7-9,14-16H,3-4H2,(H2,11,12,17)/t5-,7-,8-,9-/m1/s1
InChIKeyNAGFHYKQJGJCEM-ZOQUXTDFSA-N
MW273.25 g/mol
LogP-2.59
Rot. Bonds4

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

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 54100591) has the molecular formula C10H15N3O6 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID54100591
Molecular FormulaC10H15N3O6
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](COCO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C10H15N3O6/c11-6-1-2-13(10(17)12-6)9-8(16)7(15)5(19-9)3-18-4-14/h1-2,5,7-9,14-16H,3-4H2,(H2,11,12,17)/t5-,7-,8-,9-/m1/s1
InChIKeyNAGFHYKQJGJCEM-ZOQUXTDFSA-N
XLogP-2.59
TPSA140.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-2.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 22885886
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-trihydroxyphosphanium
CID 176805301
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 22792056
D-Cytidine 5'-monophosphate disodium salt
CID 66820829

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 54100591) is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](COCO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is NAGFHYKQJGJCEM-ZOQUXTDFSA-N. The full InChI is InChI=1S/C10H15N3O6/c11-6-1-2-13(10(17)12-6)9-8(16)7(15)5(19-9)3-18-4-14/h1-2,5,7-9,14-16H,3-4H2,(H2,11,12,17)/t5-,7-,8-,9-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 273.25 g/mol, XLogP of -2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 54100591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).