dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride

C9H15K2N2O9P — CID 174705830

IUPACdipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
SMILESO=c1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1.[H-].[H-].[K+].[K+]
InChIInChI=1S/C9H13N2O9P.2K.2H/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);;;;/q;2*+1;2*-1/t4-,6-,7-,8-;;;;/m0..../s1
InChIKeyJDBWNYQKCUAYRC-UCMCSUKOSA-N
MW404.39 g/mol
LogP-8.50
Rot. Bonds4

About dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride

dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride (PubChem CID 174705830) has the molecular formula C9H15K2N2O9P and a molecular weight of 404.39 g/mol. Its IUPAC name is dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride.

Molecular Properties

Compound Namedipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
PubChem CID174705830
Molecular FormulaC9H15K2N2O9P
Molecular Weight404.39 g/mol
Exact Mass403.98
IUPAC Namedipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
SMILESO=c1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1.[H-].[H-].[K+].[K+]
InChIInChI=1S/C9H13N2O9P.2K.2H/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);;;;/q;2*+1;2*-1/t4-,6-,7-,8-;;;;/m0..../s1
InChIKeyJDBWNYQKCUAYRC-UCMCSUKOSA-N
XLogP-8.50
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 5-8.50
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

tetrasodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173290744
[(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
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
N,N-diethylethanamine;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11654773
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;pyrimidine
CID 67059729
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
butan-1-amine;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 175000942
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965
sodium [(2S,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 44659300
[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 59914663

Frequently Asked Questions

What is the IUPAC name of dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride?
The IUPAC name of dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride (CID 174705830) is dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride.
What is the SMILES notation for dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride?
The canonical SMILES for dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride is O=c1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1.[H-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride?
The InChIKey is JDBWNYQKCUAYRC-UCMCSUKOSA-N. The full InChI is InChI=1S/C9H13N2O9P.2K.2H/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);;;;/q;2*+1;2*-1/t4-,6-,7-,8-;;;;/m0..../s1.
What are the key properties of dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride?
dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride has a molecular weight of 404.39 g/mol, XLogP of -8.50, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride is sourced from PubChem (CID 174705830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).