2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one

C12H15N5O2 — CID 135442248

IUPAC2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C=CC[C@@H](CO)C2)c(=O)[nH]1
InChIInChI=1S/C12H15N5O2/c13-12-15-10-9(11(19)16-12)14-6-17(10)8-3-1-2-7(4-8)5-18/h1,3,6-8,18H,2,4-5H2,(H3,13,15,16,19)/t7-,8+/m1/s1
InChIKeyPADDLKHUDUPXMF-SFYZADRCSA-N
MW261.28 g/mol
LogP0.20
Rot. Bonds2

About 2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one

2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one (PubChem CID 135442248) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
PubChem CID135442248
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C=CC[C@@H](CO)C2)c(=O)[nH]1
InChIInChI=1S/C12H15N5O2/c13-12-15-10-9(11(19)16-12)14-6-17(10)8-3-1-2-7(4-8)5-18/h1,3,6-8,18H,2,4-5H2,(H3,13,15,16,19)/t7-,8+/m1/s1
InChIKeyPADDLKHUDUPXMF-SFYZADRCSA-N
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494
2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one
CID 136682612
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
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
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
2-amino-9-[[3-(hydroxymethyl)cyclopentyl]methyl]-1H-purin-6-one
CID 135426586
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one (CID 135442248) is 2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C=CC[C@@H](CO)C2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
The InChIKey is PADDLKHUDUPXMF-SFYZADRCSA-N. The full InChI is InChI=1S/C12H15N5O2/c13-12-15-10-9(11(19)16-12)14-6-17(10)8-3-1-2-7(4-8)5-18/h1,3,6-8,18H,2,4-5H2,(H3,13,15,16,19)/t7-,8+/m1/s1.
What are the key properties of 2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one has a molecular weight of 261.28 g/mol, XLogP of 0.20, 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,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one is sourced from PubChem (CID 135442248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).