N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide

C25H45N13O7 — CID 44589067

About N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide

N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide (PubChem CID 44589067) has the molecular formula C25H45N13O7 and a molecular weight of 639.72 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide
• PubChem CID: 44589067
• Molecular Formula: C25H45N13O7
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.36
• IUPAC Name: N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide
• SMILES: NCCN(CC(=O)NCCN[C@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)C(=O)Cn1cnc2c(N)ncnc21
• InChI: InChI=1S/C25H45N13O7/c26-1-4-37(15(40)8-38-10-36-18-23(31)34-9-35-24(18)38)7-14(39)32-2-3-33-17-19(41)11(28)5-12(29)22(17)45-25-16(30)21(43)20(42)13(6-27)44-25/h9-13,16-17,19-22,25,33,41-43H,1-8,26-30H2,(H,32,39)(H2,31,34,35)/t11-,12+,13-,16-,17+,19+,20-,21-,22-,25-/m1/s1
• InChIKey: WCQWQNGHEKUGQL-KZLTUPNSSA-N
• XLogP: -7.19
• TPSA: 340.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	-7.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide?

The IUPAC name of N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide (CID 44589067) is N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide.

What is the SMILES notation for N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide?

The canonical SMILES for N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide is NCCN(CC(=O)NCCN[C@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)C(=O)Cn1cnc2c(N)ncnc21.

What is the InChIKey of N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide?

The InChIKey is WCQWQNGHEKUGQL-KZLTUPNSSA-N. The full InChI is InChI=1S/C25H45N13O7/c26-1-4-37(15(40)8-38-10-36-18-23(31)34-9-35-24(18)38)7-14(39)32-2-3-33-17-19(41)11(28)5-12(29)22(17)45-25-16(30)21(43)20(42)13(6-27)44-25/h9-13,16-17,19-22,25,33,41-43H,1-8,26-30H2,(H,32,39)(H2,31,34,35)/t11-,12+,13-,16-,17+,19+,20-,21-,22-,25-/m1/s1.

What are the key properties of N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide?

N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide has a molecular weight of 639.72 g/mol, XLogP of -7.19, 13 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide is sourced from PubChem (CID 44589067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).