2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate

C10H14BrN5O6 — CID 136835827

IUPAC2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
SMILESNc1nc2c(nc(Br)n2[C@H]2OC(CO)C(O)C2O)c(=O)[nH]1.O
InChIInChI=1S/C10H12BrN5O5.H2O/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8;/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20);1H2/t2?,4?,5?,8-;/m0./s1
InChIKeyISLGAJSUAWKUGC-SCKKWUHCSA-N
MW380.16 g/mol
LogP-2.75
Rot. Bonds2

About 2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate

2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate (PubChem CID 136835827) has the molecular formula C10H14BrN5O6 and a molecular weight of 380.16 g/mol. Its IUPAC name is 2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate.

Molecular Properties

Compound Name2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
PubChem CID136835827
Molecular FormulaC10H14BrN5O6
Molecular Weight380.16 g/mol
Exact Mass379.01
IUPAC Name2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
SMILESNc1nc2c(nc(Br)n2[C@H]2OC(CO)C(O)C2O)c(=O)[nH]1.O
InChIInChI=1S/C10H12BrN5O5.H2O/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8;/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20);1H2/t2?,4?,5?,8-;/m0./s1
InChIKeyISLGAJSUAWKUGC-SCKKWUHCSA-N
XLogP-2.75
TPSA191.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 5-2.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-1H-purin-6-one
CID 137176532
2-amino-8-deuteriooxy-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137193922
8-Bromoguanosine 5'-monophosphate sodium salt, 95-98%
CID 135445684
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one
CID 135976322
[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
CID 175301298
2-amino-8-[amino(methyl)amino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137221757
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
CID 135481452
sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155897225
2-amino-8-azido-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135800808
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-hydroxyethylsulfanyl)-1H-purin-6-one
CID 137143110
8-bromo-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136847037
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate?
The IUPAC name of 2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate (CID 136835827) is 2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate.
What is the SMILES notation for 2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate?
The canonical SMILES for 2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate is Nc1nc2c(nc(Br)n2[C@H]2OC(CO)C(O)C2O)c(=O)[nH]1.O.
What is the InChIKey of 2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate?
The InChIKey is ISLGAJSUAWKUGC-SCKKWUHCSA-N. The full InChI is InChI=1S/C10H12BrN5O5.H2O/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8;/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20);1H2/t2?,4?,5?,8-;/m0./s1.
What are the key properties of 2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate?
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate has a molecular weight of 380.16 g/mol, XLogP of -2.75, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate is sourced from PubChem (CID 136835827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).