2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C10H12BrN5O4 — CID 135512494

IUPAC2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[H]/N=c1\ncn(C2OC(CO)C(O)C2O)c2nc(Br)[nH]c12
InChIInChI=1S/C10H12BrN5O4/c11-10-14-4-7(12)13-2-16(8(4)15-10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,12,17-19H,1H2,(H,14,15)/b12-7-
InChIKeyYKTMCSRFIUOPIN-GHXNOFRVSA-N
MW346.14 g/mol
LogP-1.39
Rot. Bonds2

About 2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 135512494) has the molecular formula C10H12BrN5O4 and a molecular weight of 346.14 g/mol. Its IUPAC name is 2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID135512494
Molecular FormulaC10H12BrN5O4
Molecular Weight346.14 g/mol
Exact Mass345.01
IUPAC Name2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[H]/N=c1\ncn(C2OC(CO)C(O)C2O)c2nc(Br)[nH]c12
InChIInChI=1S/C10H12BrN5O4/c11-10-14-4-7(12)13-2-16(8(4)15-10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,12,17-19H,1H2,(H,14,15)/b12-7-
InChIKeyYKTMCSRFIUOPIN-GHXNOFRVSA-N
XLogP-1.39
TPSA140.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 135512494) is 2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is [H]/N=c1\ncn(C2OC(CO)C(O)C2O)c2nc(Br)[nH]c12.
What is the InChIKey of 2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is YKTMCSRFIUOPIN-GHXNOFRVSA-N. The full InChI is InChI=1S/C10H12BrN5O4/c11-10-14-4-7(12)13-2-16(8(4)15-10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,12,17-19H,1H2,(H,14,15)/b12-7-.
What are the key properties of 2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 346.14 g/mol, XLogP of -1.39, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-6-imino-7H-purin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 135512494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).