5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid

C17H35N7O5 — CID 140797338

IUPAC5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid
SMILESNCCN(CCCCC(=O)O)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H35N7O5/c18-4-6-23(5-2-1-3-11(25)26)7-10-13(27)14(28)17(29-10)24-9-22-12-15(19)20-8-21-16(12)24/h10,12-17,20-22,27-28H,1-9,18-19H2,(H,25,26)/t10-,12?,13-,14-,15?,16?,17-/m1/s1
InChIKeyDKMWFPHTTFTQLE-CNYFKHORSA-N
MW417.51 g/mol
LogP-4.06
Rot. Bonds10

About 5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid

5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid (PubChem CID 140797338) has the molecular formula C17H35N7O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid
PubChem CID140797338
Molecular FormulaC17H35N7O5
Molecular Weight417.51 g/mol
Exact Mass417.27
IUPAC Name5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid
SMILESNCCN(CCCCC(=O)O)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H35N7O5/c18-4-6-23(5-2-1-3-11(25)26)7-10-13(27)14(28)17(29-10)24-9-22-12-15(19)20-8-21-16(12)24/h10,12-17,20-22,27-28H,1-9,18-19H2,(H,25,26)/t10-,12?,13-,14-,15?,16?,17-/m1/s1
InChIKeyDKMWFPHTTFTQLE-CNYFKHORSA-N
XLogP-4.06
TPSA181.60 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500417.51
LogP ≤ 5-4.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid?
The IUPAC name of 5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid (CID 140797338) is 5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid.
What is the SMILES notation for 5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid?
The canonical SMILES for 5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid is NCCN(CCCCC(=O)O)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O.
What is the InChIKey of 5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid?
The InChIKey is DKMWFPHTTFTQLE-CNYFKHORSA-N. The full InChI is InChI=1S/C17H35N7O5/c18-4-6-23(5-2-1-3-11(25)26)7-10-13(27)14(28)17(29-10)24-9-22-12-15(19)20-8-21-16(12)24/h10,12-17,20-22,27-28H,1-9,18-19H2,(H,25,26)/t10-,12?,13-,14-,15?,16?,17-/m1/s1.
What are the key properties of 5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid?
5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid has a molecular weight of 417.51 g/mol, XLogP of -4.06, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]pentanoic acid is sourced from PubChem (CID 140797338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).