[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H16N5O12P3 — CID 135405034

IUPAC[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2CC[C@@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H16N5O12P3/c10-9-12-7-6(8(16)13-9)11-4-14(7)2-1-5(15)3-24-28(20,21)26-29(22,23)25-27(17,18)19/h4-5,15H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1
InChIKeyCWMYQLUEXUJQIR-RXMQYKEDSA-N
MW479.17 g/mol
LogP-1.20
Rot. Bonds10

About [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135405034) has the molecular formula C9H16N5O12P3 and a molecular weight of 479.17 g/mol. Its IUPAC name is [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID135405034
Molecular FormulaC9H16N5O12P3
Molecular Weight479.17 g/mol
Exact Mass479.00
IUPAC Name[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2CC[C@@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H16N5O12P3/c10-9-12-7-6(8(16)13-9)11-4-14(7)2-1-5(15)3-24-28(20,21)26-29(22,23)25-27(17,18)19/h4-5,15H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1
InChIKeyCWMYQLUEXUJQIR-RXMQYKEDSA-N
XLogP-1.20
TPSA269.64 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500479.17
LogP ≤ 5-1.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 135485600
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
CID 176583496
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135445733
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
CID 136638197
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 137046969
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635836
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate
CID 135487859

Frequently Asked Questions

What is the IUPAC name of [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135405034) is [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(ncn2CC[C@@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is CWMYQLUEXUJQIR-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H16N5O12P3/c10-9-12-7-6(8(16)13-9)11-4-14(7)2-1-5(15)3-24-28(20,21)26-29(22,23)25-27(17,18)19/h4-5,15H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1.
What are the key properties of [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 479.17 g/mol, XLogP of -1.20, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135405034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).