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

C10H16N6O3 — CID 135439112

IUPAC3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol
SMILES[H]/N=c1\ncn(CC(O)CO)c2nc(NCCO)[nH]c12
InChIInChI=1S/C10H16N6O3/c11-8-7-9(15-10(14-7)12-1-2-17)16(5-13-8)3-6(19)4-18/h5-6,11,17-19H,1-4H2,(H2,12,14,15)/b11-8-
InChIKeyOOUAQXQWNHPQII-FLIBITNWSA-N
MW268.28 g/mol
LogP-2.00
Rot. Bonds6

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

3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol (PubChem CID 135439112) has the molecular formula C10H16N6O3 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol
PubChem CID135439112
Molecular FormulaC10H16N6O3
Molecular Weight268.28 g/mol
Exact Mass268.13
IUPAC Name3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol
SMILES[H]/N=c1\ncn(CC(O)CO)c2nc(NCCO)[nH]c12
InChIInChI=1S/C10H16N6O3/c11-8-7-9(15-10(14-7)12-1-2-17)16(5-13-8)3-6(19)4-18/h5-6,11,17-19H,1-4H2,(H2,12,14,15)/b11-8-
InChIKeyOOUAQXQWNHPQII-FLIBITNWSA-N
XLogP-2.00
TPSA143.07 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.28
LogP ≤ 5-2.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

1-(6-Amino-8-morpholin-4-yl-purin-3-yl)-3-morpholin-4-yl-propan-2-ol
CID 135513613
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
(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
[(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 44591299
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

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol?
The IUPAC name of 3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol (CID 135439112) is 3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol.
What is the SMILES notation for 3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol?
The canonical SMILES for 3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol is [H]/N=c1\ncn(CC(O)CO)c2nc(NCCO)[nH]c12.
What is the InChIKey of 3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol?
The InChIKey is OOUAQXQWNHPQII-FLIBITNWSA-N. The full InChI is InChI=1S/C10H16N6O3/c11-8-7-9(15-10(14-7)12-1-2-17)16(5-13-8)3-6(19)4-18/h5-6,11,17-19H,1-4H2,(H2,12,14,15)/b11-8-.
What are the key properties of 3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol?
3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol has a molecular weight of 268.28 g/mol, XLogP of -2.00, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-hydroxyethylamino)-6-imino-7H-purin-3-yl]propane-1,2-diol is sourced from PubChem (CID 135439112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).