2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol

C18H19N7O3S — CID 134460145

IUPAC2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1OC(CSCn2ncc3ccccc32)C(O)C1O
InChIInChI=1S/C18H19N7O3S/c19-16-13-17(21-7-20-16)24(8-22-13)18-15(27)14(26)12(28-18)6-29-9-25-11-4-2-1-3-10(11)5-23-25/h1-5,7-8,12,14-15,18,26-27H,6,9H2,(H2,19,20,21)
InChIKeyXSTQDKFPICMOPZ-UHFFFAOYSA-N
MW413.46 g/mol
LogP0.77
Rot. Bonds5

About 2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol

2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 134460145) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
PubChem CID134460145
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1OC(CSCn2ncc3ccccc32)C(O)C1O
InChIInChI=1S/C18H19N7O3S/c19-16-13-17(21-7-20-16)24(8-22-13)18-15(27)14(26)12(28-18)6-29-9-25-11-4-2-1-3-10(11)5-23-25/h1-5,7-8,12,14-15,18,26-27H,6,9H2,(H2,19,20,21)
InChIKeyXSTQDKFPICMOPZ-UHFFFAOYSA-N
XLogP0.77
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
CID 134460149
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
(2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol
CID 155315103
(2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(quinolin-2-ylsulfanylmethyl)oxolane-3,4-diol
CID 155315102
2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
(3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 46874970
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
CID 70006116
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl thiocyanate
CID 5032106
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of 2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol (CID 134460145) is 2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for 2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol is Nc1ncnc2c1ncn2C1OC(CSCn2ncc3ccccc32)C(O)C1O.
What is the InChIKey of 2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is XSTQDKFPICMOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3S/c19-16-13-17(21-7-20-16)24(8-22-13)18-15(27)14(26)12(28-18)6-29-9-25-11-4-2-1-3-10(11)5-23-25/h1-5,7-8,12,14-15,18,26-27H,6,9H2,(H2,19,20,21).
What are the key properties of 2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol?
2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 413.46 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 134460145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).