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

C24H24N6O3 — CID 11166690

IUPAC(2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H24N6O3/c1-14-19(31)20(32)23(33-14)30-22-18(28-24(30)27-16-8-3-2-4-9-16)21(25-13-26-22)29-12-11-15-7-5-6-10-17(15)29/h2-10,13-14,19-20,23,31-32H,11-12H2,1H3,(H,27,28)/t14-,19-,20-,23-/m1/s1
InChIKeyLXCXBRDVOKYSOA-DVHMWJAFSA-N
MW444.50 g/mol
LogP2.90
Rot. Bonds4

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

(2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 11166690) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID11166690
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name(2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H24N6O3/c1-14-19(31)20(32)23(33-14)30-22-18(28-24(30)27-16-8-3-2-4-9-16)21(25-13-26-22)29-12-11-15-7-5-6-10-17(15)29/h2-10,13-14,19-20,23,31-32H,11-12H2,1H3,(H,27,28)/t14-,19-,20-,23-/m1/s1
InChIKeyLXCXBRDVOKYSOA-DVHMWJAFSA-N
XLogP2.90
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-methyloxolane-3,4-diol (CID 11166690) is (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-methyloxolane-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-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-methyloxolane-3,4-diol is C[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-methyloxolane-3,4-diol?
The InChIKey is LXCXBRDVOKYSOA-DVHMWJAFSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-14-19(31)20(32)23(33-14)30-22-18(28-24(30)27-16-8-3-2-4-9-16)21(25-13-26-22)29-12-11-15-7-5-6-10-17(15)29/h2-10,13-14,19-20,23,31-32H,11-12H2,1H3,(H,27,28)/t14-,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-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[8-anilino-6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 444.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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-methyloxolane-3,4-diol is sourced from PubChem (CID 11166690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).