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

C15H14N4O2 — CID 135949044

IUPAC9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](CO)c2ccccc21
InChIInChI=1S/C15H14N4O2/c20-6-9-5-12(11-4-2-1-3-10(9)11)19-8-18-13-14(19)16-7-17-15(13)21/h1-4,7-9,12,20H,5-6H2,(H,16,17,21)/t9-,12-/m1/s1
InChIKeyYMEOIXIHPJXOEY-BXKDBHETSA-N
MW282.30 g/mol
LogP1.19
Rot. Bonds2

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

9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one (PubChem CID 135949044) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one
PubChem CID135949044
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](CO)c2ccccc21
InChIInChI=1S/C15H14N4O2/c20-6-9-5-12(11-4-2-1-3-10(9)11)19-8-18-13-14(19)16-7-17-15(13)21/h1-4,7-9,12,20H,5-6H2,(H,16,17,21)/t9-,12-/m1/s1
InChIKeyYMEOIXIHPJXOEY-BXKDBHETSA-N
XLogP1.19
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 136599044
9-[(1R,4R)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135510354
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135538743
9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
CID 135511845
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
CID 139665696
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one
CID 136826771

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one?
The IUPAC name of 9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one (CID 135949044) is 9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](CO)c2ccccc21.
What is the InChIKey of 9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one?
The InChIKey is YMEOIXIHPJXOEY-BXKDBHETSA-N. The full InChI is InChI=1S/C15H14N4O2/c20-6-9-5-12(11-4-2-1-3-10(9)11)19-8-18-13-14(19)16-7-17-15(13)21/h1-4,7-9,12,20H,5-6H2,(H,16,17,21)/t9-,12-/m1/s1.
What are the key properties of 9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one?
9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one has a molecular weight of 282.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one is sourced from PubChem (CID 135949044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).