2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one

C9H15N5O4 — CID 135737475

IUPAC2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one
SMILESNc1nc2c(c(=O)[nH]1)NCN2COCC(O)CO
InChIInChI=1S/C9H15N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-2-5(16)1-15/h5,11,15-16H,1-4H2,(H3,10,12,13,17)
InChIKeyFBKNPFFIOWGAQL-UHFFFAOYSA-N
MW257.25 g/mol
LogP-2.13
Rot. Bonds5

About 2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one

2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one (PubChem CID 135737475) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one
PubChem CID135737475
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one
SMILESNc1nc2c(c(=O)[nH]1)NCN2COCC(O)CO
InChIInChI=1S/C9H15N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-2-5(16)1-15/h5,11,15-16H,1-4H2,(H3,10,12,13,17)
InChIKeyFBKNPFFIOWGAQL-UHFFFAOYSA-N
XLogP-2.13
TPSA136.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-2.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one (CID 135737475) is 2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one is Nc1nc2c(c(=O)[nH]1)NCN2COCC(O)CO.
What is the InChIKey of 2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one?
The InChIKey is FBKNPFFIOWGAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-2-5(16)1-15/h5,11,15-16H,1-4H2,(H3,10,12,13,17).
What are the key properties of 2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one?
2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one has a molecular weight of 257.25 g/mol, XLogP of -2.13, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 135737475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).