[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid

C12H19N4O12P3 — CID 157186759

IUPAC[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid
SMILESCc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(C)(=O)O)C(OP(=O)(O)O)C1O
InChIInChI=1S/C12H19N4O12P3/c1-6-8-11(14-4-13-6)16(5-15-8)12-9(17)10(27-30(20,21)22)7(26-12)3-25-31(23,24)28-29(2,18)19/h4-5,7,9-10,12,17H,3H2,1-2H3,(H,18,19)(H,23,24)(H2,20,21,22)
InChIKeyOXBSFGYLRQDBOM-UHFFFAOYSA-N
MW504.22 g/mol
LogP-0.18
Rot. Bonds8

About [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid

[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid (PubChem CID 157186759) has the molecular formula C12H19N4O12P3 and a molecular weight of 504.22 g/mol. Its IUPAC name is [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid
PubChem CID157186759
Molecular FormulaC12H19N4O12P3
Molecular Weight504.22 g/mol
Exact Mass504.02
IUPAC Name[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid
SMILESCc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(C)(=O)O)C(OP(=O)(O)O)C1O
InChIInChI=1S/C12H19N4O12P3/c1-6-8-11(14-4-13-6)16(5-15-8)12-9(17)10(27-30(20,21)22)7(26-12)3-25-31(23,24)28-29(2,18)19/h4-5,7,9-10,12,17H,3H2,1-2H3,(H,18,19)(H,23,24)(H2,20,21,22)
InChIKeyOXBSFGYLRQDBOM-UHFFFAOYSA-N
XLogP-0.18
TPSA232.88 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 14054623
[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12-trimethyl-4,8-dioxotridecyl) hydrogen phosphate
CID 163445794
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate
CID 90345686
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 70794656
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174305704
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138756260
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 123301430
[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 90663503
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] ethyl hydrogen phosphate
CID 102511265
[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate
CID 154589591

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid?
The IUPAC name of [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid (CID 157186759) is [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid.
What is the SMILES notation for [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid?
The canonical SMILES for [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid is Cc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(C)(=O)O)C(OP(=O)(O)O)C1O.
What is the InChIKey of [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid?
The InChIKey is OXBSFGYLRQDBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N4O12P3/c1-6-8-11(14-4-13-6)16(5-15-8)12-9(17)10(27-30(20,21)22)7(26-12)3-25-31(23,24)28-29(2,18)19/h4-5,7,9-10,12,17H,3H2,1-2H3,(H,18,19)(H,23,24)(H2,20,21,22).
What are the key properties of [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid?
[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid has a molecular weight of 504.22 g/mol, XLogP of -0.18, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid is sourced from PubChem (CID 157186759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).