2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one

C12H15N5O3 — CID 135513676

IUPAC2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(=O)[nH]1
InChIInChI=1S/C12H15N5O3/c13-11-15-9-8(10(20)16-11)14-4-17(9)12-1-6(12)5(3-18)7(19)2-12/h4-7,18-19H,1-3H2,(H3,13,15,16,20)/t5-,6-,7-,12-/m0/s1
InChIKeyGXXSQGQJBFMHMS-JCDSGLBZSA-N
MW277.28 g/mol
LogP-1.21
Rot. Bonds2

About 2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one

2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one (PubChem CID 135513676) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
PubChem CID135513676
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(=O)[nH]1
InChIInChI=1S/C12H15N5O3/c13-11-15-9-8(10(20)16-11)14-4-17(9)12-1-6(12)5(3-18)7(19)2-12/h4-7,18-19H,1-3H2,(H3,13,15,16,20)/t5-,6-,7-,12-/m0/s1
InChIKeyGXXSQGQJBFMHMS-JCDSGLBZSA-N
XLogP-1.21
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 ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one
CID 146409933
2-amino-9-[1-(2-hydroxyethyl)cyclopentyl]-1H-purin-6-one
CID 139640968
2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one
CID 136811217
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylsilyloxolan-2-yl]-1H-purin-6-one
CID 151969304
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[[(1R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 163682461
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135456714
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 136967723
2-amino-9-[(E)-[(2R)-2-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 135856560
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,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one (CID 135513676) is 2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
The InChIKey is GXXSQGQJBFMHMS-JCDSGLBZSA-N. The full InChI is InChI=1S/C12H15N5O3/c13-11-15-9-8(10(20)16-11)14-4-17(9)12-1-6(12)5(3-18)7(19)2-12/h4-7,18-19H,1-3H2,(H3,13,15,16,20)/t5-,6-,7-,12-/m0/s1.
What are the key properties of 2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one has a molecular weight of 277.28 g/mol, XLogP of -1.21, 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,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one is sourced from PubChem (CID 135513676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).