sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

C10H14N2NaO9P — CID 138455088

IUPACsodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH]c1=O.[Na+]
InChIInChI=1S/C10H15N2O9P.Na/c1-4-2-12(10(16)11-8(4)15)9-6(14)7(5(3-13)20-9)21-22(17,18)19;/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19);/q;+1/p-1/t5-,6-,7-,9-;/m1./s1
InChIKeyLEGFCURUGXPFKC-OYUVGMAPSA-M
MW360.19 g/mol
LogP-6.05
Rot. Bonds4

About sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (PubChem CID 138455088) has the molecular formula C10H14N2NaO9P and a molecular weight of 360.19 g/mol. Its IUPAC name is sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
PubChem CID138455088
Molecular FormulaC10H14N2NaO9P
Molecular Weight360.19 g/mol
Exact Mass360.03
IUPAC Namesodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH]c1=O.[Na+]
InChIInChI=1S/C10H15N2O9P.Na/c1-4-2-12(10(16)11-8(4)15)9-6(14)7(5(3-13)20-9)21-22(17,18)19;/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19);/q;+1/p-1/t5-,6-,7-,9-;/m1./s1
InChIKeyLEGFCURUGXPFKC-OYUVGMAPSA-M
XLogP-6.05
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 5-6.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hypofluorite
CID 57032384
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;diphosphono hydrogen phosphate
CID 158688600
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175411925
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate
CID 169023844

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (CID 138455088) is sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is Cc1cn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH]c1=O.[Na+].
What is the InChIKey of sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is LEGFCURUGXPFKC-OYUVGMAPSA-M. The full InChI is InChI=1S/C10H15N2O9P.Na/c1-4-2-12(10(16)11-8(4)15)9-6(14)7(5(3-13)20-9)21-22(17,18)19;/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19);/q;+1/p-1/t5-,6-,7-,9-;/m1./s1.
What are the key properties of sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?
sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 360.19 g/mol, XLogP of -6.05, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 138455088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).