(2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C24H24N6O4 — CID 11317130

IUPAC(2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H24N6O4/c31-12-17-19(32)20(33)23(34-17)30-22-18(28-24(30)27-15-7-2-1-3-8-15)21(25-13-26-22)29-11-10-14-6-4-5-9-16(14)29/h1-9,13,17,19-20,23,31-33H,10-12H2,(H,27,28)/t17-,19-,20-,23-/m1/s1
InChIKeyAOFQWNWLLGZQNE-ZDXOVATRSA-N
MW460.49 g/mol
LogP1.88
Rot. Bonds5

About (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11317130) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11317130
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name(2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H24N6O4/c31-12-17-19(32)20(33)23(34-17)30-22-18(28-24(30)27-15-7-2-1-3-8-15)21(25-13-26-22)29-11-10-14-6-4-5-9-16(14)29/h1-9,13,17,19-20,23,31-33H,10-12H2,(H,27,28)/t17-,19-,20-,23-/m1/s1
InChIKeyAOFQWNWLLGZQNE-ZDXOVATRSA-N
XLogP1.88
TPSA128.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11317130) is (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is AOFQWNWLLGZQNE-ZDXOVATRSA-N. The full InChI is InChI=1S/C24H24N6O4/c31-12-17-19(32)20(33)23(34-17)30-22-18(28-24(30)27-15-7-2-1-3-8-15)21(25-13-26-22)29-11-10-14-6-4-5-9-16(14)29/h1-9,13,17,19-20,23,31-33H,10-12H2,(H,27,28)/t17-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 460.49 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11317130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).