2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one

C12H15N5O3 — CID 135456714

IUPAC2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]1
InChIInChI=1S/C12H15N5O3/c13-11-15-9-8(10(20)16-11)14-4-17(9)6-1-7(19)12(3-18)2-5(6)12/h4-7,18-19H,1-3H2,(H3,13,15,16,20)/t5-,6+,7+,12+/m1/s1
InChIKeyYAIZFUYPYNALKQ-FJXCCRBCSA-N
MW277.28 g/mol
LogP-0.99
Rot. Bonds2

About 2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one

2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one (PubChem CID 135456714) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
PubChem CID135456714
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]1
InChIInChI=1S/C12H15N5O3/c13-11-15-9-8(10(20)16-11)14-4-17(9)6-1-7(19)12(3-18)2-5(6)12/h4-7,18-19H,1-3H2,(H3,13,15,16,20)/t5-,6+,7+,12+/m1/s1
InChIKeyYAIZFUYPYNALKQ-FJXCCRBCSA-N
XLogP-0.99
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135966920
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
2-amino-9-[(1S,2S,3S,4S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135845086
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one
CID 139473656
9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one
CID 136803292
(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile
CID 139473895
2-amino-9-[8-hydroxy-5-(hydroxymethyl)-3,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 135623857
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
2-amino-9-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135499692
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one (CID 135456714) is 2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
The InChIKey is YAIZFUYPYNALKQ-FJXCCRBCSA-N. The full InChI is InChI=1S/C12H15N5O3/c13-11-15-9-8(10(20)16-11)14-4-17(9)6-1-7(19)12(3-18)2-5(6)12/h4-7,18-19H,1-3H2,(H3,13,15,16,20)/t5-,6+,7+,12+/m1/s1.
What are the key properties of 2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one has a molecular weight of 277.28 g/mol, XLogP of -0.99, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one is sourced from PubChem (CID 135456714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).