2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one

C9H14N6O3 — CID 135779127

IUPAC2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
SMILESNCC(CO)OCn1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H14N6O3/c10-1-5(2-16)18-4-15-3-12-7-6(15)8(17)14-9(11)13-7/h3,5,16H,1-2,4,10H2,(H3,11,13,14,17)
InChIKeyVMSQLMODPJDKSQ-UHFFFAOYSA-N
MW254.25 g/mol
LogP-2.00
Rot. Bonds5

About 2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one

2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one (PubChem CID 135779127) has the molecular formula C9H14N6O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
PubChem CID135779127
Molecular FormulaC9H14N6O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
SMILESNCC(CO)OCn1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H14N6O3/c10-1-5(2-16)18-4-15-3-12-7-6(15)8(17)14-9(11)13-7/h3,5,16H,1-2,4,10H2,(H3,11,13,14,17)
InChIKeyVMSQLMODPJDKSQ-UHFFFAOYSA-N
XLogP-2.00
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-2.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one (CID 135779127) is 2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one is NCC(CO)OCn1cnc2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The InChIKey is VMSQLMODPJDKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O3/c10-1-5(2-16)18-4-15-3-12-7-6(15)8(17)14-9(11)13-7/h3,5,16H,1-2,4,10H2,(H3,11,13,14,17).
What are the key properties of 2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one?
2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one has a molecular weight of 254.25 g/mol, XLogP of -2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135779127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).