[[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H18N3O12P3 — CID 129152323

IUPAC[[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC1C=CN([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N1
InChIInChI=1S/C9H18N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6-8H,1-2,5,10H2,(H,11,13)(H,17,18)(H,19,20)(H2,14,15,16)/t6-,7?,8+/m0/s1
InChIKeyCYPYXFNLQLBNGX-YPVSKDHRSA-N
MW453.17 g/mol
LogP-0.34
Rot. Bonds8

About [[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 129152323) has the molecular formula C9H18N3O12P3 and a molecular weight of 453.17 g/mol. Its IUPAC name is [[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID129152323
Molecular FormulaC9H18N3O12P3
Molecular Weight453.17 g/mol
Exact Mass453.01
IUPAC Name[[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC1C=CN([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N1
InChIInChI=1S/C9H18N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6-8H,1-2,5,10H2,(H,11,13)(H,17,18)(H,19,20)(H2,14,15,16)/t6-,7?,8+/m0/s1
InChIKeyCYPYXFNLQLBNGX-YPVSKDHRSA-N
XLogP-0.34
TPSA227.41 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.17
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129117968
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90708490
[(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid
CID 89228119
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 51051543
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 173042269
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206
[hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 87103924
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
CID 51051540
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
[(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 164881742

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 129152323) is [[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC1C=CN([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N1.
What is the InChIKey of [[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is CYPYXFNLQLBNGX-YPVSKDHRSA-N. The full InChI is InChI=1S/C9H18N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6-8H,1-2,5,10H2,(H,11,13)(H,17,18)(H,19,20)(H2,14,15,16)/t6-,7?,8+/m0/s1.
What are the key properties of [[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 453.17 g/mol, XLogP of -0.34, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 129152323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).