disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate

C9H11N2Na2O8PS — CID 22263511

IUPACdisodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILESO=c1[nH]c(=S)ccn1C1OC(COP(=O)([O-])[O-])C(O)C1O.[Na+].[Na+]
InChIInChI=1S/C9H13N2O8PS.2Na/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14;;/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17);;/q;2*+1/p-2
InChIKeyCVLFRAVGVVLGCJ-UHFFFAOYSA-L
MW384.21 g/mol
LogP-8.62
Rot. Bonds4

About disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate

disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate (PubChem CID 22263511) has the molecular formula C9H11N2Na2O8PS and a molecular weight of 384.21 g/mol. Its IUPAC name is disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate
PubChem CID22263511
Molecular FormulaC9H11N2Na2O8PS
Molecular Weight384.21 g/mol
Exact Mass383.98
IUPAC Namedisodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILESO=c1[nH]c(=S)ccn1C1OC(COP(=O)([O-])[O-])C(O)C1O.[Na+].[Na+]
InChIInChI=1S/C9H13N2O8PS.2Na/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14;;/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17);;/q;2*+1/p-2
InChIKeyCVLFRAVGVVLGCJ-UHFFFAOYSA-L
XLogP-8.62
TPSA159.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 5-8.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 11707676
sodium [(2S,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 44659300
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
dilithium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;hydron
CID 76969874
tetrasodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173290744
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 175677161
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
dilithium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;hydron;hydrate
CID 76962257
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
Uridine 5'-monophosphate, disodium salt
CID 123134060

Frequently Asked Questions

What is the IUPAC name of disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The IUPAC name of disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate (CID 22263511) is disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate is O=c1[nH]c(=S)ccn1C1OC(COP(=O)([O-])[O-])C(O)C1O.[Na+].[Na+].
What is the InChIKey of disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The InChIKey is CVLFRAVGVVLGCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13N2O8PS.2Na/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14;;/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate has a molecular weight of 384.21 g/mol, XLogP of -8.62, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 22263511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).