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

C9H14N3O6PS — CID 175412022

IUPAC4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@@H](P(O)(O)=S)[C@@H]2O)c(=O)n1
InChIInChI=1S/C9H14N3O6PS/c10-5-1-2-12(9(15)11-5)8-6(14)7(19(16,17)20)4(3-13)18-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,20)/t4-,6+,7-,8-/m1/s1
InChIKeyZFMZGRLZYJUWTI-PXBUCIJWSA-N
MW323.27 g/mol
LogP-2.26
Rot. Bonds3

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

4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 175412022) has the molecular formula C9H14N3O6PS and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID175412022
Molecular FormulaC9H14N3O6PS
Molecular Weight323.27 g/mol
Exact Mass323.03
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@@H](P(O)(O)=S)[C@@H]2O)c(=O)n1
InChIInChI=1S/C9H14N3O6PS/c10-5-1-2-12(9(15)11-5)8-6(14)7(19(16,17)20)4(3-13)18-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,20)/t4-,6+,7-,8-/m1/s1
InChIKeyZFMZGRLZYJUWTI-PXBUCIJWSA-N
XLogP-2.26
TPSA151.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 5-2.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
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,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;aminophosphonous acid
CID 70228912
4-amino-1-[(2R,3S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71209795
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629
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,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142242
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142243
CID 162465121
CID 162465121

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 175412022) is 4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CO)[C@@H](P(O)(O)=S)[C@@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is ZFMZGRLZYJUWTI-PXBUCIJWSA-N. The full InChI is InChI=1S/C9H14N3O6PS/c10-5-1-2-12(9(15)11-5)8-6(14)7(19(16,17)20)4(3-13)18-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,20)/t4-,6+,7-,8-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 323.27 g/mol, XLogP of -2.26, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 175412022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).