3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid

C23H24N6O6 — CID 46874650

IUPAC3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24N6O6/c1-2-25-22(34)19-17(32)18(33)23(35-19)29-11-26-16-20(24)27-14(28-21(16)29)9-7-12-3-5-13(6-4-12)8-10-15(30)31/h3-6,11,17-19,23,32-33H,2,8,10H2,1H3,(H,25,34)(H,30,31)(H2,24,27,28)/t17-,18+,19-,23?/m0/s1
InChIKeyGARQAYNTACVSPU-YSPQCQSRSA-N
MW480.48 g/mol
LogP-0.42
Rot. Bonds6

About 3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid

3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid (PubChem CID 46874650) has the molecular formula C23H24N6O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is 3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid
PubChem CID46874650
Molecular FormulaC23H24N6O6
Molecular Weight480.48 g/mol
Exact Mass480.18
IUPAC Name3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24N6O6/c1-2-25-22(34)19-17(32)18(33)23(35-19)29-11-26-16-20(24)27-14(28-21(16)29)9-7-12-3-5-13(6-4-12)8-10-15(30)31/h3-6,11,17-19,23,32-33H,2,8,10H2,1H3,(H,25,34)(H,30,31)(H2,24,27,28)/t17-,18+,19-,23?/m0/s1
InChIKeyGARQAYNTACVSPU-YSPQCQSRSA-N
XLogP-0.42
TPSA185.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
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 3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid (CID 46874650) is 3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid is CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid?
The InChIKey is GARQAYNTACVSPU-YSPQCQSRSA-N. The full InChI is InChI=1S/C23H24N6O6/c1-2-25-22(34)19-17(32)18(33)23(35-19)29-11-26-16-20(24)27-14(28-21(16)29)9-7-12-3-5-13(6-4-12)8-10-15(30)31/h3-6,11,17-19,23,32-33H,2,8,10H2,1H3,(H,25,34)(H,30,31)(H2,24,27,28)/t17-,18+,19-,23?/m0/s1.
What are the key properties of 3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid?
3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid has a molecular weight of 480.48 g/mol, XLogP of -0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[6-amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 46874650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).