2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid

C10H31N5O28P6 — CID 161404625

IUPAC2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H13N5O4.6H3O4P/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6;6*1-5(2,3)4/h3-6,16-17H,1-2H2,(H3,11,13,14,18);6*(H3,1,2,3,4)/t4-,5+,6+;;;;;;/m0....../s1
InChIKeyVURGLLFKKNYBTQ-DYLLDAADSA-N
MW855.21 g/mol
LogP-7.23
Rot. Bonds2

About 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid (PubChem CID 161404625) has the molecular formula C10H31N5O28P6 and a molecular weight of 855.21 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
PubChem CID161404625
Molecular FormulaC10H31N5O28P6
Molecular Weight855.21 g/mol
Exact Mass854.96
IUPAC Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H13N5O4.6H3O4P/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6;6*1-5(2,3)4/h3-6,16-17H,1-2H2,(H3,11,13,14,18);6*(H3,1,2,3,4)/t4-,5+,6+;;;;;;/m0....../s1
InChIKeyVURGLLFKKNYBTQ-DYLLDAADSA-N
XLogP-7.23
TPSA605.84 Ų
H-Bond Donors22
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.21
LogP ≤ 5-7.23
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 137254435
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
2-amino-9-(4-hydroxy-5-prop-2-ynyloxolan-2-yl)-1H-purin-6-one
CID 137047629
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227
2-amino-9-[(2R,4S,5S)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928999
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid (CID 161404625) is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid is Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid?
The InChIKey is VURGLLFKKNYBTQ-DYLLDAADSA-N. The full InChI is InChI=1S/C10H13N5O4.6H3O4P/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6;6*1-5(2,3)4/h3-6,16-17H,1-2H2,(H3,11,13,14,18);6*(H3,1,2,3,4)/t4-,5+,6+;;;;;;/m0....../s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid?
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid has a molecular weight of 855.21 g/mol, XLogP of -7.23, 2 rotatable bonds, 22 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid is sourced from PubChem (CID 161404625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).