[(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid

C9H19N3O16P4 — CID 89228119

IUPAC[(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid
SMILESNC1C=CN([C@@H]2O[C@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2O)C(=O)N1
InChIInChI=1S/C9H19N3O16P4/c10-6-1-2-12(9(14)11-6)8-5(13)3-7(25-8)24-4-29(15,16)26-31(20,21)28-32(22,23)27-30(17,18)19/h1-2,5-8,13H,3-4,10H2,(H,11,14)(H,15,16)(H,20,21)(H,22,23)(H2,17,18,19)/t5?,6?,7-,8+/m0/s1
InChIKeyIGQINIDORSXBLS-RLXKETGRSA-N
MW549.15 g/mol
LogP-1.25
Rot. Bonds10

About [(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid

[(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid (PubChem CID 89228119) has the molecular formula C9H19N3O16P4 and a molecular weight of 549.15 g/mol. Its IUPAC name is [(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid
PubChem CID89228119
Molecular FormulaC9H19N3O16P4
Molecular Weight549.15 g/mol
Exact Mass548.97
IUPAC Name[(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid
SMILESNC1C=CN([C@@H]2O[C@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2O)C(=O)N1
InChIInChI=1S/C9H19N3O16P4/c10-6-1-2-12(9(14)11-6)8-5(13)3-7(25-8)24-4-29(15,16)26-31(20,21)28-32(22,23)27-30(17,18)19/h1-2,5-8,13H,3-4,10H2,(H,11,14)(H,15,16)(H,20,21)(H,22,23)(H2,17,18,19)/t5?,6?,7-,8+/m0/s1
InChIKeyIGQINIDORSXBLS-RLXKETGRSA-N
XLogP-1.25
TPSA294.17 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.15
LogP ≤ 5-1.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129152323
[(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 134978565
[(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 163935427
[(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 89084621
[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 134255762
[hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 170657752
[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 16728931
[(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 25007157
[[(2R,3S,4R,5R)-4-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90445176
[[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174112569
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121406054
[[4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22251612

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid?
The IUPAC name of [(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) is [(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid.
What is the SMILES notation for [(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid?
The canonical SMILES for [(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid is NC1C=CN([C@@H]2O[C@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2O)C(=O)N1.
What is the InChIKey of [(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid?
The InChIKey is IGQINIDORSXBLS-RLXKETGRSA-N. The full InChI is InChI=1S/C9H19N3O16P4/c10-6-1-2-12(9(14)11-6)8-5(13)3-7(25-8)24-4-29(15,16)26-31(20,21)28-32(22,23)27-30(17,18)19/h1-2,5-8,13H,3-4,10H2,(H,11,14)(H,15,16)(H,20,21)(H,22,23)(H2,17,18,19)/t5?,6?,7-,8+/m0/s1.
What are the key properties of [(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid?
[(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid has a molecular weight of 549.15 g/mol, XLogP of -1.25, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid is sourced from PubChem (CID 89228119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).