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

C29H30N8O4 — CID 10347628

IUPAC(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
SMILESO=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5cccnc5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H30N8O4/c38-23-24(39)29(41-25(23)28(40)35-19-7-8-19)37-16-34-22-26(32-15-33-27(22)37)31-11-9-18-14-36(13-17-4-3-10-30-12-17)21-6-2-1-5-20(18)21/h1-6,10,12,14-16,19,23-25,29,38-39H,7-9,11,13H2,(H,35,40)(H,31,32,33)/t23-,24+,25-,29+/m0/s1
InChIKeyUWCSQFOSFWEWIQ-APSVEGKFSA-N
MW554.61 g/mol
LogP1.78
Rot. Bonds9

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

(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide (PubChem CID 10347628) has the molecular formula C29H30N8O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
PubChem CID10347628
Molecular FormulaC29H30N8O4
Molecular Weight554.61 g/mol
Exact Mass554.24
IUPAC Name(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
SMILESO=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5cccnc5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H30N8O4/c38-23-24(39)29(41-25(23)28(40)35-19-7-8-19)37-16-34-22-26(32-15-33-27(22)37)31-11-9-18-14-36(13-17-4-3-10-30-12-17)21-6-2-1-5-20(18)21/h1-6,10,12,14-16,19,23-25,29,38-39H,7-9,11,13H2,(H,35,40)(H,31,32,33)/t23-,24+,25-,29+/m0/s1
InChIKeyUWCSQFOSFWEWIQ-APSVEGKFSA-N
XLogP1.78
TPSA152.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide (CID 10347628) is (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide is O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5cccnc5)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-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
The InChIKey is UWCSQFOSFWEWIQ-APSVEGKFSA-N. The full InChI is InChI=1S/C29H30N8O4/c38-23-24(39)29(41-25(23)28(40)35-19-7-8-19)37-16-34-22-26(32-15-33-27(22)37)31-11-9-18-14-36(13-17-4-3-10-30-12-17)21-6-2-1-5-20(18)21/h1-6,10,12,14-16,19,23-25,29,38-39H,7-9,11,13H2,(H,35,40)(H,31,32,33)/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-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide has a molecular weight of 554.61 g/mol, XLogP of 1.78, 9 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-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 10347628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).