2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide

C25H43N11O9 — CID 136715090

IUPAC2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide
SMILESNc1nc2c(ncn2CC(=O)NCCCCC(N)C(=O)NC[C@H]2OC[C@](N)(O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C25H43N11O9/c26-10(3-1-2-4-31-14(37)7-36-9-33-15-21(36)34-24(29)35-23(15)43)22(42)32-6-13-17(39)20(41)25(30,8-44-13)45-19-12(28)5-11(27)16(38)18(19)40/h9-13,16-20,38-41H,1-8,26-28,30H2,(H,31,37)(H,32,42)(H3,29,34,35,43)/t10?,11-,12+,13-,16+,17-,18-,19-,20+,25+/m1/s1
InChIKeyIKRSWSAJZOHSAY-VQMHOZDASA-N
MW641.69 g/mol
LogP-6.63
Rot. Bonds12

About 2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide

2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide (PubChem CID 136715090) has the molecular formula C25H43N11O9 and a molecular weight of 641.69 g/mol. Its IUPAC name is 2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide
PubChem CID136715090
Molecular FormulaC25H43N11O9
Molecular Weight641.69 g/mol
Exact Mass641.32
IUPAC Name2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide
SMILESNc1nc2c(ncn2CC(=O)NCCCCC(N)C(=O)NC[C@H]2OC[C@](N)(O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C25H43N11O9/c26-10(3-1-2-4-31-14(37)7-36-9-33-15-21(36)34-24(29)35-23(15)43)22(42)32-6-13-17(39)20(41)25(30,8-44-13)45-19-12(28)5-11(27)16(38)18(19)40/h9-13,16-20,38-41H,1-8,26-28,30H2,(H,31,37)(H,32,42)(H3,29,34,35,43)/t10?,11-,12+,13-,16+,17-,18-,19-,20+,25+/m1/s1
InChIKeyIKRSWSAJZOHSAY-VQMHOZDASA-N
XLogP-6.63
TPSA351.25 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.69
LogP ≤ 5-6.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide?
The IUPAC name of 2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide (CID 136715090) is 2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide.
What is the SMILES notation for 2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide?
The canonical SMILES for 2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide is Nc1nc2c(ncn2CC(=O)NCCCCC(N)C(=O)NC[C@H]2OC[C@](N)(O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@@H](O)[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide?
The InChIKey is IKRSWSAJZOHSAY-VQMHOZDASA-N. The full InChI is InChI=1S/C25H43N11O9/c26-10(3-1-2-4-31-14(37)7-36-9-33-15-21(36)34-24(29)35-23(15)43)22(42)32-6-13-17(39)20(41)25(30,8-44-13)45-19-12(28)5-11(27)16(38)18(19)40/h9-13,16-20,38-41H,1-8,26-28,30H2,(H,31,37)(H,32,42)(H3,29,34,35,43)/t10?,11-,12+,13-,16+,17-,18-,19-,20+,25+/m1/s1.
What are the key properties of 2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide?
2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide has a molecular weight of 641.69 g/mol, XLogP of -6.63, 12 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(2R,3S,4S,5S)-5-amino-5-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 136715090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).