(2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C16H15BrN4O4 — CID 10949556

IUPAC(2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(-c4ccccc4)nc(Br)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H15BrN4O4/c17-16-19-10(8-4-2-1-3-5-8)11-14(20-16)21(7-18-11)15-13(24)12(23)9(6-22)25-15/h1-5,7,9,12-13,15,22-24H,6H2/t9-,12-,13-,15-/m1/s1
InChIKeyBYORLKIJDVDZDM-QGMIFYJMSA-N
MW407.22 g/mol
LogP0.87
Rot. Bonds3

About (2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10949556) has the molecular formula C16H15BrN4O4 and a molecular weight of 407.22 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10949556
Molecular FormulaC16H15BrN4O4
Molecular Weight407.22 g/mol
Exact Mass406.03
IUPAC Name(2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(-c4ccccc4)nc(Br)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H15BrN4O4/c17-16-19-10(8-4-2-1-3-5-8)11-14(20-16)21(7-18-11)15-13(24)12(23)9(6-22)25-15/h1-5,7,9,12-13,15,22-24H,6H2/t9-,12-,13-,15-/m1/s1
InChIKeyBYORLKIJDVDZDM-QGMIFYJMSA-N
XLogP0.87
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(2,6-diphenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11058553
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-pyridin-2-ylpurin-9-yl)oxolane-3,4-diol
CID 10336664
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-phenanthren-9-ylpurin-9-yl)oxolane-3,4-diol
CID 59035022
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11623772
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
(2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126713686

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 10949556) is (2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(-c4ccccc4)nc(Br)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BYORLKIJDVDZDM-QGMIFYJMSA-N. The full InChI is InChI=1S/C16H15BrN4O4/c17-16-19-10(8-4-2-1-3-5-8)11-14(20-16)21(7-18-11)15-13(24)12(23)9(6-22)25-15/h1-5,7,9,12-13,15,22-24H,6H2/t9-,12-,13-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 407.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10949556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).