2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one

C10H7BrN10O2 — CID 136632174

IUPAC2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one
SMILESNc1nc2c(ncn2-n2c(Br)nc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
InChIInChI=1S/C10H7BrN10O2/c11-8-15-3-5(17-10(13)19-7(3)23)21(8)20-1-14-2-4(20)16-9(12)18-6(2)22/h1H,(H3,12,16,18,22)(H3,13,17,19,23)
InChIKeySPKCNAOYDIJWKE-UHFFFAOYSA-N
MW379.14 g/mol
LogP-1.21
Rot. Bonds1

About 2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one

2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one (PubChem CID 136632174) has the molecular formula C10H7BrN10O2 and a molecular weight of 379.14 g/mol. Its IUPAC name is 2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one
PubChem CID136632174
Molecular FormulaC10H7BrN10O2
Molecular Weight379.14 g/mol
Exact Mass377.99
IUPAC Name2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one
SMILESNc1nc2c(ncn2-n2c(Br)nc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
InChIInChI=1S/C10H7BrN10O2/c11-8-15-3-5(17-10(13)19-7(3)23)21(8)20-1-14-2-4(20)16-9(12)18-6(2)22/h1H,(H3,12,16,18,22)(H3,13,17,19,23)
InChIKeySPKCNAOYDIJWKE-UHFFFAOYSA-N
XLogP-1.21
TPSA179.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.14
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one (CID 136632174) is 2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one is Nc1nc2c(ncn2-n2c(Br)nc3c(=O)[nH]c(N)nc32)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one?
The InChIKey is SPKCNAOYDIJWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN10O2/c11-8-15-3-5(17-10(13)19-7(3)23)21(8)20-1-14-2-4(20)16-9(12)18-6(2)22/h1H,(H3,12,16,18,22)(H3,13,17,19,23).
What are the key properties of 2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one?
2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one has a molecular weight of 379.14 g/mol, XLogP of -1.21, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one is sourced from PubChem (CID 136632174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).