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

C10H11BrN4O5 — CID 137229377

IUPAC9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@]1(Br)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H11BrN4O5/c11-10(7(18)6(17)4(1-16)20-10)15-3-14-5-8(15)12-2-13-9(5)19/h2-4,6-7,16-18H,1H2,(H,12,13,19)/t4-,6-,7-,10+/m1/s1
InChIKeyPTVKQBWKHJTRLL-CRKDRTNXSA-N
MW347.13 g/mol
LogP-1.76
Rot. Bonds2

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

9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 137229377) has the molecular formula C10H11BrN4O5 and a molecular weight of 347.13 g/mol. Its IUPAC name is 9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID137229377
Molecular FormulaC10H11BrN4O5
Molecular Weight347.13 g/mol
Exact Mass345.99
IUPAC Name9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@]1(Br)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H11BrN4O5/c11-10(7(18)6(17)4(1-16)20-10)15-3-14-5-8(15)12-2-13-9(5)19/h2-4,6-7,16-18H,1H2,(H,12,13,19)/t4-,6-,7-,10+/m1/s1
InChIKeyPTVKQBWKHJTRLL-CRKDRTNXSA-N
XLogP-1.76
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 137229377) is 9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@]1(Br)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is PTVKQBWKHJTRLL-CRKDRTNXSA-N. The full InChI is InChI=1S/C10H11BrN4O5/c11-10(7(18)6(17)4(1-16)20-10)15-3-14-5-8(15)12-2-13-9(5)19/h2-4,6-7,16-18H,1H2,(H,12,13,19)/t4-,6-,7-,10+/m1/s1.
What are the key properties of 9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 347.13 g/mol, XLogP of -1.76, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137229377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).