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

C12H15N5O2 — CID 135400904

IUPAC2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2C[C@@H]3C(CO)[C@@H]3C2)c(=O)[nH]1
InChIInChI=1S/C12H15N5O2/c13-12-15-10-9(11(19)16-12)14-4-17(10)5-1-6-7(2-5)8(6)3-18/h4-8,18H,1-3H2,(H3,13,15,16,19)/t5?,6-,7+,8?
InChIKeyUMTBLIUJWTVVFJ-XSHWGTKXSA-N
MW261.28 g/mol
LogP-0.11
Rot. Bonds2

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

2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one (PubChem CID 135400904) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
PubChem CID135400904
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2C[C@@H]3C(CO)[C@@H]3C2)c(=O)[nH]1
InChIInChI=1S/C12H15N5O2/c13-12-15-10-9(11(19)16-12)14-4-17(10)5-1-6-7(2-5)8(6)3-18/h4-8,18H,1-3H2,(H3,13,15,16,19)/t5?,6-,7+,8?
InChIKeyUMTBLIUJWTVVFJ-XSHWGTKXSA-N
XLogP-0.11
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate
CID 135548411
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
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-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135442248
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one (CID 135400904) is 2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one is Nc1nc2c(ncn2C2C[C@@H]3C(CO)[C@@H]3C2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
The InChIKey is UMTBLIUJWTVVFJ-XSHWGTKXSA-N. The full InChI is InChI=1S/C12H15N5O2/c13-12-15-10-9(11(19)16-12)14-4-17(10)5-1-6-7(2-5)8(6)3-18/h4-8,18H,1-3H2,(H3,13,15,16,19)/t5?,6-,7+,8?.
What are the key properties of 2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one?
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one has a molecular weight of 261.28 g/mol, XLogP of -0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one is sourced from PubChem (CID 135400904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).