4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one

C9H12N4O5 — CID 88900997

IUPAC4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=O)c(=O)n1
InChIInChI=1S/C9H12N4O5/c10-5-1-2-13(9(16)11-5)8-6(12-17)7(15)4(3-14)18-8/h1-2,4,6-8,14-15H,3H2,(H2,10,11,16)/t4-,6+,7-,8-/m1/s1
InChIKeyCULKHINRDNMNGG-PXBUCIJWSA-N
MW256.22 g/mol
LogP-1.79
Rot. Bonds3

About 4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one (PubChem CID 88900997) has the molecular formula C9H12N4O5 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one
PubChem CID88900997
Molecular FormulaC9H12N4O5
Molecular Weight256.22 g/mol
Exact Mass256.08
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=O)c(=O)n1
InChIInChI=1S/C9H12N4O5/c10-5-1-2-13(9(16)11-5)8-6(12-17)7(15)4(3-14)18-8/h1-2,4,6-8,14-15H,3H2,(H2,10,11,16)/t4-,6+,7-,8-/m1/s1
InChIKeyCULKHINRDNMNGG-PXBUCIJWSA-N
XLogP-1.79
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

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
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 135354225
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,3R,4S,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10848727
4-amino-1-[(2R,3S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71209795
CID 162465121
CID 162465121
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;piperazine
CID 174523119
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142242

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one (CID 88900997) is 4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one?
The InChIKey is CULKHINRDNMNGG-PXBUCIJWSA-N. The full InChI is InChI=1S/C9H12N4O5/c10-5-1-2-13(9(16)11-5)8-6(12-17)7(15)4(3-14)18-8/h1-2,4,6-8,14-15H,3H2,(H2,10,11,16)/t4-,6+,7-,8-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one has a molecular weight of 256.22 g/mol, XLogP of -1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 88900997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).