9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one

C9H12N4O4 — CID 135446902

IUPAC9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2COC(CO)CO
InChIInChI=1S/C9H12N4O4/c14-1-6(2-15)17-5-13-4-12-7-8(13)10-3-11-9(7)16/h3-4,6,14-15H,1-2,5H2,(H,10,11,16)
InChIKeyINKMBQHLIDNGHQ-UHFFFAOYSA-N
MW240.22 g/mol
LogP-1.55
Rot. Bonds5

About 9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one

9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one (PubChem CID 135446902) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one.

Molecular Properties

Compound Name9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
PubChem CID135446902
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2COC(CO)CO
InChIInChI=1S/C9H12N4O4/c14-1-6(2-15)17-5-13-4-12-7-8(13)10-3-11-9(7)16/h3-4,6,14-15H,1-2,5H2,(H,10,11,16)
InChIKeyINKMBQHLIDNGHQ-UHFFFAOYSA-N
XLogP-1.55
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one?
The IUPAC name of 9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one (CID 135446902) is 9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one.
What is the SMILES notation for 9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one?
The canonical SMILES for 9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one is O=c1[nH]cnc2c1ncn2COC(CO)CO.
What is the InChIKey of 9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one?
The InChIKey is INKMBQHLIDNGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c14-1-6(2-15)17-5-13-4-12-7-8(13)10-3-11-9(7)16/h3-4,6,14-15H,1-2,5H2,(H,10,11,16).
What are the key properties of 9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one?
9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one has a molecular weight of 240.22 g/mol, XLogP of -1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one is sourced from PubChem (CID 135446902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).