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

C31H33N7O5 — CID 46876512

IUPAC(2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
SMILESCOc1ccccc1Cn1cc(CCNc2ncnc3c2ncn3C2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C31H33N7O5/c1-42-23-9-5-2-6-19(23)15-37-14-18(21-7-3-4-8-22(21)37)12-13-32-28-24-29(34-16-33-28)38(17-35-24)31-26(40)25(39)27(43-31)30(41)36-20-10-11-20/h2-9,14,16-17,20,25-27,31,39-40H,10-13,15H2,1H3,(H,36,41)(H,32,33,34)/t25-,26+,27-,31?/m0/s1
InChIKeyOPLGZJVKEDSAIX-HMBWOLLMSA-N
MW583.65 g/mol
LogP2.39
Rot. Bonds10

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

(2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide (PubChem CID 46876512) has the molecular formula C31H33N7O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is (2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
PubChem CID46876512
Molecular FormulaC31H33N7O5
Molecular Weight583.65 g/mol
Exact Mass583.25
IUPAC Name(2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
SMILESCOc1ccccc1Cn1cc(CCNc2ncnc3c2ncn3C2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C31H33N7O5/c1-42-23-9-5-2-6-19(23)15-37-14-18(21-7-3-4-8-22(21)37)12-13-32-28-24-29(34-16-33-28)38(17-35-24)31-26(40)25(39)27(43-31)30(41)36-20-10-11-20/h2-9,14,16-17,20,25-27,31,39-40H,10-13,15H2,1H3,(H,36,41)(H,32,33,34)/t25-,26+,27-,31?/m0/s1
InChIKeyOPLGZJVKEDSAIX-HMBWOLLMSA-N
XLogP2.39
TPSA148.58 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]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)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide (CID 46876512) is (2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide is COc1ccccc1Cn1cc(CCNc2ncnc3c2ncn3C2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21.
What is the InChIKey of (2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
The InChIKey is OPLGZJVKEDSAIX-HMBWOLLMSA-N. The full InChI is InChI=1S/C31H33N7O5/c1-42-23-9-5-2-6-19(23)15-37-14-18(21-7-3-4-8-22(21)37)12-13-32-28-24-29(34-16-33-28)38(17-35-24)31-26(40)25(39)27(43-31)30(41)36-20-10-11-20/h2-9,14,16-17,20,25-27,31,39-40H,10-13,15H2,1H3,(H,36,41)(H,32,33,34)/t25-,26+,27-,31?/m0/s1.
What are the key properties of (2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
(2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide has a molecular weight of 583.65 g/mol, XLogP of 2.39, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-[(2-methoxyphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 46876512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).