(2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

C10H10Br2N4O3 — CID 87921424

IUPAC(2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@@H]1O[C@@H](n2c(Br)nc3c(Br)ncnc32)C[C@H]1O
InChIInChI=1S/C10H10Br2N4O3/c11-8-7-9(14-3-13-8)16(10(12)15-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2/t4-,5+,6-/m1/s1
InChIKeyXUSWHKORQXKNGA-NGJCXOISSA-N
MW394.02 g/mol
LogP0.99
Rot. Bonds2

About (2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

(2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 87921424) has the molecular formula C10H10Br2N4O3 and a molecular weight of 394.02 g/mol. Its IUPAC name is (2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID87921424
Molecular FormulaC10H10Br2N4O3
Molecular Weight394.02 g/mol
Exact Mass391.91
IUPAC Name(2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@@H]1O[C@@H](n2c(Br)nc3c(Br)ncnc32)C[C@H]1O
InChIInChI=1S/C10H10Br2N4O3/c11-8-7-9(14-3-13-8)16(10(12)15-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2/t4-,5+,6-/m1/s1
InChIKeyXUSWHKORQXKNGA-NGJCXOISSA-N
XLogP0.99
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.02
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
(2S,3R,5S)-5-(8-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921648
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
sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 24824598
2-[2-amino-8-bromo-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]acetic acid
CID 91577711
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10902839
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10494771
(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512596

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 87921424) is (2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol is OC[C@@H]1O[C@@H](n2c(Br)nc3c(Br)ncnc32)C[C@H]1O.
What is the InChIKey of (2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is XUSWHKORQXKNGA-NGJCXOISSA-N. The full InChI is InChI=1S/C10H10Br2N4O3/c11-8-7-9(14-3-13-8)16(10(12)15-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2/t4-,5+,6-/m1/s1.
What are the key properties of (2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 394.02 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-5-(6,8-dibromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 87921424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).