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

C26H31N7O5 — CID 10052420

IUPAC(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
SMILESCOCCn1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C26H31N7O5/c1-37-11-10-32-12-15(17-4-2-3-5-18(17)32)8-9-27-23-19-24(29-13-28-23)33(14-30-19)26-21(35)20(34)22(38-26)25(36)31-16-6-7-16/h2-5,12-14,16,20-22,26,34-35H,6-11H2,1H3,(H,31,36)(H,27,28,29)/t20-,21+,22-,26+/m0/s1
InChIKeyWUQUNKBQYOMOFM-IMIIHFCZSA-N
MW521.58 g/mol
LogP0.98
Rot. Bonds10

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

(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide (PubChem CID 10052420) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-methoxyethyl)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-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
PubChem CID10052420
Molecular FormulaC26H31N7O5
Molecular Weight521.58 g/mol
Exact Mass521.24
IUPAC Name(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
SMILESCOCCn1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C26H31N7O5/c1-37-11-10-32-12-15(17-4-2-3-5-18(17)32)8-9-27-23-19-24(29-13-28-23)33(14-30-19)26-21(35)20(34)22(38-26)25(36)31-16-6-7-16/h2-5,12-14,16,20-22,26,34-35H,6-11H2,1H3,(H,31,36)(H,27,28,29)/t20-,21+,22-,26+/m0/s1
InChIKeyWUQUNKBQYOMOFM-IMIIHFCZSA-N
XLogP0.98
TPSA148.58 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide (CID 10052420) is (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide is COCCn1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21.
What is the InChIKey of (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
The InChIKey is WUQUNKBQYOMOFM-IMIIHFCZSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-37-11-10-32-12-15(17-4-2-3-5-18(17)32)8-9-27-23-19-24(29-13-28-23)33(14-30-19)26-21(35)20(34)22(38-26)25(36)31-16-6-7-16/h2-5,12-14,16,20-22,26,34-35H,6-11H2,1H3,(H,31,36)(H,27,28,29)/t20-,21+,22-,26+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 0.98, 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-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 10052420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).