(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide

C29H36N8O4 — CID 10370570

IUPAC(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
SMILESO=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(CCN5CCCC5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H36N8O4/c38-23-24(39)29(41-25(23)28(40)34-19-7-8-19)37-17-33-22-26(31-16-32-27(22)37)30-10-9-18-15-36(14-13-35-11-3-4-12-35)21-6-2-1-5-20(18)21/h1-2,5-6,15-17,19,23-25,29,38-39H,3-4,7-14H2,(H,34,40)(H,30,31,32)/t23-,24+,25-,29+/m0/s1
InChIKeyZXOHLUVTWXSWHF-APSVEGKFSA-N
MW560.66 g/mol
LogP1.43
Rot. Bonds10

About (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide

(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide (PubChem CID 10370570) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
PubChem CID10370570
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
SMILESO=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(CCN5CCCC5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H36N8O4/c38-23-24(39)29(41-25(23)28(40)34-19-7-8-19)37-17-33-22-26(31-16-32-27(22)37)30-10-9-18-15-36(14-13-35-11-3-4-12-35)21-6-2-1-5-20(18)21/h1-2,5-6,15-17,19,23-25,29,38-39H,3-4,7-14H2,(H,34,40)(H,30,31,32)/t23-,24+,25-,29+/m0/s1
InChIKeyZXOHLUVTWXSWHF-APSVEGKFSA-N
XLogP1.43
TPSA142.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide (CID 10370570) is (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide is O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(CCN5CCCC5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
The InChIKey is ZXOHLUVTWXSWHF-APSVEGKFSA-N. The full InChI is InChI=1S/C29H36N8O4/c38-23-24(39)29(41-25(23)28(40)34-19-7-8-19)37-17-33-22-26(31-16-32-27(22)37)30-10-9-18-15-36(14-13-35-11-3-4-12-35)21-6-2-1-5-20(18)21/h1-2,5-6,15-17,19,23-25,29,38-39H,3-4,7-14H2,(H,34,40)(H,30,31,32)/t23-,24+,25-,29+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 1.43, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 10370570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).