3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol

C8H10BrN5O2 — CID 135406843

IUPAC3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol
SMILES[H]/N=c1\ncn(CC(O)CO)c2nc(Br)[nH]c12
InChIInChI=1S/C8H10BrN5O2/c9-8-12-5-6(10)11-3-14(7(5)13-8)1-4(16)2-15/h3-4,10,15-16H,1-2H2,(H,12,13)/b10-6-
InChIKeyNYGXMHAESZUNSS-POHAHGRESA-N
MW288.11 g/mol
LogP-0.65
Rot. Bonds3

About 3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol

3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol (PubChem CID 135406843) has the molecular formula C8H10BrN5O2 and a molecular weight of 288.11 g/mol. Its IUPAC name is 3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol
PubChem CID135406843
Molecular FormulaC8H10BrN5O2
Molecular Weight288.11 g/mol
Exact Mass287.00
IUPAC Name3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol
SMILES[H]/N=c1\ncn(CC(O)CO)c2nc(Br)[nH]c12
InChIInChI=1S/C8H10BrN5O2/c9-8-12-5-6(10)11-3-14(7(5)13-8)1-4(16)2-15/h3-4,10,15-16H,1-2H2,(H,12,13)/b10-6-
InChIKeyNYGXMHAESZUNSS-POHAHGRESA-N
XLogP-0.65
TPSA110.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-amino-8-(4-propylpiperazin-1-yl)-3H-purin-3-yl)propane-1,2-diol
CID 135427580
3-(6-Amino-8-morpholin-4-yl-purin-3-yl)-propane-1,2-diol
CID 135406313
8-Bromo-3-pentofuranosyl-3h-purin-6-amine
CID 135512494
(RS)-9-(2,3-Dihydroxypropyl)-6-mercaptopurine
CID 15957683
(RS)-7-(2,3-Dihydroxypropyl)adenine
CID 15957685
3-[6-Amino-3-(3-hydroxypropyl)-2,7-dihydropurin-2-yl]propan-1-ol
CID 44316037
3-[(2S)-6-amino-3-(3-hydroxypropyl)-2,7-dihydropurin-2-yl]propan-1-ol
CID 76313406
3-(1-Hydroxy-6-iminopurin-9-yl)propane-1,2-diol
CID 90674753
3-(6-Amino-2,3-dihydropurin-9-yl)propane-1,2-diol
CID 136114643
3-(2-Amino-6-sulfanyl-purin-7-yl)propane-1,2-diol
CID 3004226
3-(6-Amino-purin-3-yl)-propane-1,2-diol
CID 135463741
3-{6-amino-8-[(2-hydroxyethyl)amino]-3H-purin-3-yl}propane-1,2-diol
CID 135439112

Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol?
The IUPAC name of 3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol (CID 135406843) is 3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol.
What is the SMILES notation for 3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol?
The canonical SMILES for 3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol is [H]/N=c1\ncn(CC(O)CO)c2nc(Br)[nH]c12.
What is the InChIKey of 3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol?
The InChIKey is NYGXMHAESZUNSS-POHAHGRESA-N. The full InChI is InChI=1S/C8H10BrN5O2/c9-8-12-5-6(10)11-3-14(7(5)13-8)1-4(16)2-15/h3-4,10,15-16H,1-2H2,(H,12,13)/b10-6-.
What are the key properties of 3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol?
3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol has a molecular weight of 288.11 g/mol, XLogP of -0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-6-imino-7H-purin-3-yl)propane-1,2-diol is sourced from PubChem (CID 135406843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).