2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid

C12H14BrN5O6 — CID 91577711

IUPAC2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid
SMILESNc1nc2c(nc(Br)n2[C@H]2CC(O)[C@@H](CO)O2)c(=O)n1CC(=O)O
InChIInChI=1S/C12H14BrN5O6/c13-11-15-8-9(16-12(14)17(10(8)23)2-7(21)22)18(11)6-1-4(20)5(3-19)24-6/h4-6,19-20H,1-3H2,(H2,14,16)(H,21,22)/t4?,5-,6-/m1/s1
InChIKeyWHFCJEGIRXPTBX-YSLANXFLSA-N
MW404.18 g/mol
LogP-1.34
Rot. Bonds4

About 2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid

2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid (PubChem CID 91577711) has the molecular formula C12H14BrN5O6 and a molecular weight of 404.18 g/mol. Its IUPAC name is 2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid
PubChem CID91577711
Molecular FormulaC12H14BrN5O6
Molecular Weight404.18 g/mol
Exact Mass403.01
IUPAC Name2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid
SMILESNc1nc2c(nc(Br)n2[C@H]2CC(O)[C@@H](CO)O2)c(=O)n1CC(=O)O
InChIInChI=1S/C12H14BrN5O6/c13-11-15-8-9(16-12(14)17(10(8)23)2-7(21)22)18(11)6-1-4(20)5(3-19)24-6/h4-6,19-20H,1-3H2,(H2,14,16)(H,21,22)/t4?,5-,6-/m1/s1
InChIKeyWHFCJEGIRXPTBX-YSLANXFLSA-N
XLogP-1.34
TPSA165.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.18
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid with MolForge

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Related Compounds

2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
(2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921424
2-amino-8-[(4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione
CID 163199580
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
4-amino-6-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 71181768
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 118885108
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one
CID 68772844
3-amino-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-5-one
CID 10922258
2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 135433642
2-(15N)azanyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 139025682

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid?
The IUPAC name of 2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid (CID 91577711) is 2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid?
The canonical SMILES for 2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid is Nc1nc2c(nc(Br)n2[C@H]2CC(O)[C@@H](CO)O2)c(=O)n1CC(=O)O.
What is the InChIKey of 2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid?
The InChIKey is WHFCJEGIRXPTBX-YSLANXFLSA-N. The full InChI is InChI=1S/C12H14BrN5O6/c13-11-15-8-9(16-12(14)17(10(8)23)2-7(21)22)18(11)6-1-4(20)5(3-19)24-6/h4-6,19-20H,1-3H2,(H2,14,16)(H,21,22)/t4?,5-,6-/m1/s1.
What are the key properties of 2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid?
2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid has a molecular weight of 404.18 g/mol, XLogP of -1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid is sourced from PubChem (CID 91577711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).