2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one

C13H14N10O3 — CID 166594883

IUPAC2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one
SMILESNc1nc(=O)c2[nH]cnc2n1CCC(O)n1c(N)nc(=O)c2[nH]cnc21
InChIInChI=1S/C13H14N10O3/c14-12-20-10(25)6-8(18-3-16-6)22(12)2-1-5(24)23-9-7(17-4-19-9)11(26)21-13(23)15/h3-5,24H,1-2H2,(H,16,18)(H,17,19)(H2,14,20,25)(H2,15,21,26)
InChIKeyPMLYEOXNPHTBKB-UHFFFAOYSA-N
MW358.32 g/mol
LogP-1.70
Rot. Bonds4

About 2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one

2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one (PubChem CID 166594883) has the molecular formula C13H14N10O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one.

Molecular Properties

Compound Name2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one
PubChem CID166594883
Molecular FormulaC13H14N10O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Name2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one
SMILESNc1nc(=O)c2[nH]cnc2n1CCC(O)n1c(N)nc(=O)c2[nH]cnc21
InChIInChI=1S/C13H14N10O3/c14-12-20-10(25)6-8(18-3-16-6)22(12)2-1-5(24)23-9-7(17-4-19-9)11(26)21-13(23)15/h3-5,24H,1-2H2,(H,16,18)(H,17,19)(H2,14,20,25)(H2,15,21,26)
InChIKeyPMLYEOXNPHTBKB-UHFFFAOYSA-N
XLogP-1.70
TPSA199.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

1-(2-amino-6-oxo-7H-purin-3-yl)propan-2-yloxymethylphosphonic acid
CID 140652919
2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one
CID 141092815
2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one
CID 69471495
2-amino-1-[4-hydroxy-2-(hydroxymethyl)butyl]-7H-purin-6-one
CID 66740137
2-amino-7,9-dihydro-1H-purine-6,8-dione;2-amino-3-hydroxy-7H-purin-6-one
CID 137184580
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
methanamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 70150646
bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
6,9-dihydro-3H-pyrimido[2,1-b]purin-4-one
CID 136636166
[2-oxo-2-[2-(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinyl]ethyl]carbamic acid
CID 91388946
2-amino-1-(2-piperidin-1-ylethyl)-7H-purin-6-one
CID 118455615

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one?
The IUPAC name of 2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one (CID 166594883) is 2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one.
What is the SMILES notation for 2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one?
The canonical SMILES for 2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one is Nc1nc(=O)c2[nH]cnc2n1CCC(O)n1c(N)nc(=O)c2[nH]cnc21.
What is the InChIKey of 2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one?
The InChIKey is PMLYEOXNPHTBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N10O3/c14-12-20-10(25)6-8(18-3-16-6)22(12)2-1-5(24)23-9-7(17-4-19-9)11(26)21-13(23)15/h3-5,24H,1-2H2,(H,16,18)(H,17,19)(H2,14,20,25)(H2,15,21,26).
What are the key properties of 2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one?
2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one has a molecular weight of 358.32 g/mol, XLogP of -1.70, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(2-amino-6-oxo-7H-purin-3-yl)-3-hydroxypropyl]-7H-purin-6-one is sourced from PubChem (CID 166594883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).