2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one

C5H9N5O2 — CID 133059454

IUPAC2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one
SMILESNC1Nc2[nH]c(=O)[nH]c2C(O)N1
InChIInChI=1S/C5H9N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h3-4,8,10-11H,6H2,(H2,7,9,12)
InChIKeyTZAQIPRBQYOICI-UHFFFAOYSA-N
MW171.16 g/mol
LogP-2.05
Rot. Bonds

About 2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one

2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one (PubChem CID 133059454) has the molecular formula C5H9N5O2 and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one.

Molecular Properties

Compound Name2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one
PubChem CID133059454
Molecular FormulaC5H9N5O2
Molecular Weight171.16 g/mol
Exact Mass171.08
IUPAC Name2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one
SMILESNC1Nc2[nH]c(=O)[nH]c2C(O)N1
InChIInChI=1S/C5H9N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h3-4,8,10-11H,6H2,(H2,7,9,12)
InChIKeyTZAQIPRBQYOICI-UHFFFAOYSA-N
XLogP-2.05
TPSA118.96 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500171.16
LogP ≤ 5-2.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one?
The IUPAC name of 2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one (CID 133059454) is 2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one.
What is the SMILES notation for 2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one?
The canonical SMILES for 2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one is NC1Nc2[nH]c(=O)[nH]c2C(O)N1.
What is the InChIKey of 2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one?
The InChIKey is TZAQIPRBQYOICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h3-4,8,10-11H,6H2,(H2,7,9,12).
What are the key properties of 2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one?
2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one has a molecular weight of 171.16 g/mol, XLogP of -2.05, 0 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-hydroxy-1,2,3,6,7,9-hexahydropurin-8-one is sourced from PubChem (CID 133059454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).