(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

C23H26N6O5 — CID 11619671

IUPAC(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H26N6O5/c1-4-24-20-16-21(28-15(27-20)11-8-13-6-9-14(33-3)10-7-13)29(12-26-16)23-18(31)17(30)19(34-23)22(32)25-5-2/h6-7,9-10,12,17-19,23,30-31H,4-5H2,1-3H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1
InChIKeyKNJFZQGPIMLBJM-QPXQOZNCSA-N
MW466.50 g/mol
LogP0.42
Rot. Bonds6

About (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 11619671) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID11619671
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H26N6O5/c1-4-24-20-16-21(28-15(27-20)11-8-13-6-9-14(33-3)10-7-13)29(12-26-16)23-18(31)17(30)19(34-23)22(32)25-5-2/h6-7,9-10,12,17-19,23,30-31H,4-5H2,1-3H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1
InChIKeyKNJFZQGPIMLBJM-QPXQOZNCSA-N
XLogP0.42
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 11619671) is (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is KNJFZQGPIMLBJM-QPXQOZNCSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-4-24-20-16-21(28-15(27-20)11-8-13-6-9-14(33-3)10-7-13)29(12-26-16)23-18(31)17(30)19(34-23)22(32)25-5-2/h6-7,9-10,12,17-19,23,30-31H,4-5H2,1-3H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 11619671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).