2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one

C14H13N5O2 — CID 135931174

IUPAC2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2c3ccccc3C[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H13N5O2/c15-14-17-12-10(13(21)18-14)16-6-19(12)11-8-4-2-1-3-7(8)5-9(11)20/h1-4,6,9,11,20H,5H2,(H3,15,17,18,21)/t9-,11+/m0/s1
InChIKeySIHRQQJSKLXVBD-GXSJLCMTSA-N
MW283.29 g/mol
LogP0.21
Rot. Bonds1

About 2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one

2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one (PubChem CID 135931174) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one
PubChem CID135931174
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2c3ccccc3C[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H13N5O2/c15-14-17-12-10(13(21)18-14)16-6-19(12)11-8-4-2-1-3-7(8)5-9(11)20/h1-4,6,9,11,20H,5H2,(H3,15,17,18,21)/t9-,11+/m0/s1
InChIKeySIHRQQJSKLXVBD-GXSJLCMTSA-N
XLogP0.21
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-(4-hydroxy-2-methylidenecyclopentyl)-1H-purin-6-one
CID 137031211
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate
CID 135548411
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
2-amino-9-[(2R,4S)-5-(chloromethylidene)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 173342620
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one (CID 135931174) is 2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2c3ccccc3C[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one?
The InChIKey is SIHRQQJSKLXVBD-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H13N5O2/c15-14-17-12-10(13(21)18-14)16-6-19(12)11-8-4-2-1-3-7(8)5-9(11)20/h1-4,6,9,11,20H,5H2,(H3,15,17,18,21)/t9-,11+/m0/s1.
What are the key properties of 2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one?
2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one has a molecular weight of 283.29 g/mol, XLogP of 0.21, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one is sourced from PubChem (CID 135931174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).