2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one

C14H16Br2N6O5 — CID 24783866

IUPAC2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one
SMILESCOC1=C(OC)C(OC)N(O)C(Cn2c(=O)[nH]c3c(Br)nc(N)nc32)=C1Br
InChIInChI=1S/C14H16Br2N6O5/c1-25-8-6(15)5(22(24)12(27-3)9(8)26-2)4-21-11-7(18-14(21)23)10(16)19-13(17)20-11/h12,24H,4H2,1-3H3,(H,18,23)(H2,17,19,20)
InChIKeyFJPACXPFZXCMHS-UHFFFAOYSA-N
MW508.13 g/mol
LogP1.25
Rot. Bonds5

About 2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one

2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one (PubChem CID 24783866) has the molecular formula C14H16Br2N6O5 and a molecular weight of 508.13 g/mol. Its IUPAC name is 2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one
PubChem CID24783866
Molecular FormulaC14H16Br2N6O5
Molecular Weight508.13 g/mol
Exact Mass505.95
IUPAC Name2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one
SMILESCOC1=C(OC)C(OC)N(O)C(Cn2c(=O)[nH]c3c(Br)nc(N)nc32)=C1Br
InChIInChI=1S/C14H16Br2N6O5/c1-25-8-6(15)5(22(24)12(27-3)9(8)26-2)4-21-11-7(18-14(21)23)10(16)19-13(17)20-11/h12,24H,4H2,1-3H3,(H,18,23)(H2,17,19,20)
InChIKeyFJPACXPFZXCMHS-UHFFFAOYSA-N
XLogP1.25
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.13
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one with MolForge

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Related Compounds

2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one
CID 59002328
CID 89340305
CID 89340305
2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one
CID 59002335
2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one
CID 71173184
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
CID 155920144
9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide
CID 126468222
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090
2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one
CID 86696631
9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 126469107
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
CID 67104792
(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
CID 11771998

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one?
The IUPAC name of 2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one (CID 24783866) is 2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one is COC1=C(OC)C(OC)N(O)C(Cn2c(=O)[nH]c3c(Br)nc(N)nc32)=C1Br.
What is the InChIKey of 2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one?
The InChIKey is FJPACXPFZXCMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N6O5/c1-25-8-6(15)5(22(24)12(27-3)9(8)26-2)4-21-11-7(18-14(21)23)10(16)19-13(17)20-11/h12,24H,4H2,1-3H3,(H,18,23)(H2,17,19,20).
What are the key properties of 2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one?
2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one has a molecular weight of 508.13 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one is sourced from PubChem (CID 24783866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).