2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid

C11H18N3O9PS — CID 25198412

IUPAC2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid
SMILESNc1ccn([C@@H]2O[C@H](CCS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C11H18N3O9PS/c12-7-1-3-14(11(17)13-7)10-9(16)8(15)6(23-10)2-4-25(21,22)5-24(18,19)20/h1,3,6,8-10,15-16H,2,4-5H2,(H2,12,13,17)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1
InChIKeyBAOUZYAONBQMRS-PEBGCTIMSA-N
MW399.32 g/mol
LogP-2.62
Rot. Bonds6

About 2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid

2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid (PubChem CID 25198412) has the molecular formula C11H18N3O9PS and a molecular weight of 399.32 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid
PubChem CID25198412
Molecular FormulaC11H18N3O9PS
Molecular Weight399.32 g/mol
Exact Mass399.05
IUPAC Name2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid
SMILESNc1ccn([C@@H]2O[C@H](CCS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C11H18N3O9PS/c12-7-1-3-14(11(17)13-7)10-9(16)8(15)6(23-10)2-4-25(21,22)5-24(18,19)20/h1,3,6,8-10,15-16H,2,4-5H2,(H2,12,13,17)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1
InChIKeyBAOUZYAONBQMRS-PEBGCTIMSA-N
XLogP-2.62
TPSA202.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 5-2.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 688436
[(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
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
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
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
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,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 174719495

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid (CID 25198412) is 2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid is Nc1ccn([C@@H]2O[C@H](CCS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid?
The InChIKey is BAOUZYAONBQMRS-PEBGCTIMSA-N. The full InChI is InChI=1S/C11H18N3O9PS/c12-7-1-3-14(11(17)13-7)10-9(16)8(15)6(23-10)2-4-25(21,22)5-24(18,19)20/h1,3,6,8-10,15-16H,2,4-5H2,(H2,12,13,17)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid?
2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid has a molecular weight of 399.32 g/mol, XLogP of -2.62, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid is sourced from PubChem (CID 25198412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).