sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate

C10H15N3NaO8P — CID 54763529

IUPACsodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate
SMILESNc1ccn([C@@H]2O[C@H]([C@@H](O)CP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1.[Na+]
InChIInChI=1S/C10H16N3O8P.Na/c11-5-1-2-13(10(17)12-5)9-7(16)6(15)8(21-9)4(14)3-22(18,19)20;/h1-2,4,6-9,14-16H,3H2,(H2,11,12,17)(H2,18,19,20);/q;+1/p-1/t4-,6-,7+,8+,9+;/m0./s1
InChIKeyUJWKPTVFHMSVJB-SJMHDAPBSA-M
MW359.21 g/mol
LogP-6.64
Rot. Bonds4

About sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate

sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate (PubChem CID 54763529) has the molecular formula C10H15N3NaO8P and a molecular weight of 359.21 g/mol. Its IUPAC name is sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate.

Molecular Properties

Compound Namesodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate
PubChem CID54763529
Molecular FormulaC10H15N3NaO8P
Molecular Weight359.21 g/mol
Exact Mass359.05
IUPAC Namesodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate
SMILESNc1ccn([C@@H]2O[C@H]([C@@H](O)CP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1.[Na+]
InChIInChI=1S/C10H16N3O8P.Na/c11-5-1-2-13(10(17)12-5)9-7(16)6(15)8(21-9)4(14)3-22(18,19)20;/h1-2,4,6-9,14-16H,3H2,(H2,11,12,17)(H2,18,19,20);/q;+1/p-1/t4-,6-,7+,8+,9+;/m0./s1
InChIKeyUJWKPTVFHMSVJB-SJMHDAPBSA-M
XLogP-6.64
TPSA191.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 5-6.64
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

disodium;[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 46873240
disodium;[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 133124988
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[(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
[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-trihydroxyphosphanium
CID 176805301
disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 90671478
tripotassium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 173398177
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate
CID 59223189
disodium;[1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 173210281
[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 7058166

Frequently Asked Questions

What is the IUPAC name of sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate?
The IUPAC name of sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate (CID 54763529) is sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate.
What is the SMILES notation for sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate?
The canonical SMILES for sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate is Nc1ccn([C@@H]2O[C@H]([C@@H](O)CP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1.[Na+].
What is the InChIKey of sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate?
The InChIKey is UJWKPTVFHMSVJB-SJMHDAPBSA-M. The full InChI is InChI=1S/C10H16N3O8P.Na/c11-5-1-2-13(10(17)12-5)9-7(16)6(15)8(21-9)4(14)3-22(18,19)20;/h1-2,4,6-9,14-16H,3H2,(H2,11,12,17)(H2,18,19,20);/q;+1/p-1/t4-,6-,7+,8+,9+;/m0./s1.
What are the key properties of sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate?
sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate has a molecular weight of 359.21 g/mol, XLogP of -6.64, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate is sourced from PubChem (CID 54763529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).