2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid

C11H24N5O15P3 — CID 173009169

IUPAC2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
SMILESNc1nc2c(ncn2[C@H]2C[C@H](CO)[C@H]2CO)c(=O)[nH]1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C11H15N5O3.3H3O4P/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18;3*1-5(2,3)4/h4-7,17-18H,1-3H2,(H3,12,14,15,19);3*(H3,1,2,3,4)/t5-,6-,7+;;;/m1.../s1
InChIKeyVSNJPCZVLGXINW-YNDMERRNSA-N
MW559.26 g/mol
LogP-3.92
Rot. Bonds3

About 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid

2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid (PubChem CID 173009169) has the molecular formula C11H24N5O15P3 and a molecular weight of 559.26 g/mol. Its IUPAC name is 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid.

Molecular Properties

Compound Name2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
PubChem CID173009169
Molecular FormulaC11H24N5O15P3
Molecular Weight559.26 g/mol
Exact Mass559.05
IUPAC Name2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
SMILESNc1nc2c(ncn2[C@H]2C[C@H](CO)[C@H]2CO)c(=O)[nH]1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C11H15N5O3.3H3O4P/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18;3*1-5(2,3)4/h4-7,17-18H,1-3H2,(H3,12,14,15,19);3*(H3,1,2,3,4)/t5-,6-,7+;;;/m1.../s1
InChIKeyVSNJPCZVLGXINW-YNDMERRNSA-N
XLogP-3.92
TPSA363.33 Ų
H-Bond Donors13
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.26
LogP ≤ 5-3.92
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135505840
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[(1S,2S,3S,4S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135845086
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 136603529
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid?
The IUPAC name of 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid (CID 173009169) is 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid.
What is the SMILES notation for 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid?
The canonical SMILES for 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid is Nc1nc2c(ncn2[C@H]2C[C@H](CO)[C@H]2CO)c(=O)[nH]1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid?
The InChIKey is VSNJPCZVLGXINW-YNDMERRNSA-N. The full InChI is InChI=1S/C11H15N5O3.3H3O4P/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18;3*1-5(2,3)4/h4-7,17-18H,1-3H2,(H3,12,14,15,19);3*(H3,1,2,3,4)/t5-,6-,7+;;;/m1.../s1.
What are the key properties of 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid?
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid has a molecular weight of 559.26 g/mol, XLogP of -3.92, 3 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid is sourced from PubChem (CID 173009169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).