[hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C10H17N2O13P3 — CID 118150973

IUPAC[hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCn1cc([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H17N2O13P3/c1-12-4-7(9(13)11-10(12)14)8-3-2-6(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,6,8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t6-,8+/m0/s1
InChIKeyJPAHJZYGCFTGLH-POYBYMJQSA-N
MW466.17 g/mol
LogP-0.36
Rot. Bonds8

About [hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 118150973) has the molecular formula C10H17N2O13P3 and a molecular weight of 466.17 g/mol. Its IUPAC name is [hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID118150973
Molecular FormulaC10H17N2O13P3
Molecular Weight466.17 g/mol
Exact Mass465.99
IUPAC Name[hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCn1cc([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H17N2O13P3/c1-12-4-7(9(13)11-10(12)14)8-3-2-6(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,6,8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t6-,8+/m0/s1
InChIKeyJPAHJZYGCFTGLH-POYBYMJQSA-N
XLogP-0.36
TPSA223.91 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.17
LogP ≤ 5-0.36
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

[[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118151176
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 90230879
5-[5-(hydroxymethyl)oxolan-2-yl]-1-methylpyrimidine-2,4-dione
CID 169201590
5-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1-methylpyrimidine-2,4-dione
CID 174007747
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121406054
[[(2R,4S,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118149095
[[(2R,3R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90230984
[[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 173042269
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206
[[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174112588

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 118150973) is [hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is Cn1cc([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is JPAHJZYGCFTGLH-POYBYMJQSA-N. The full InChI is InChI=1S/C10H17N2O13P3/c1-12-4-7(9(13)11-10(12)14)8-3-2-6(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,6,8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t6-,8+/m0/s1.
What are the key properties of [hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 466.17 g/mol, XLogP of -0.36, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118150973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).