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

C24H43N9O9 — CID 122220277

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

2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide (PubChem CID 122220277) has the molecular formula C24H43N9O9 and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide
• PubChem CID: 122220277
• Molecular Formula: C24H43N9O9
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.32
• IUPAC Name: 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide
• SMILES: Nc1ccn(CC(=O)NCCCCC(N)C(=O)NC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)c(=O)n1
• InChI: InChI=1S/C24H43N9O9/c25-10(3-1-2-5-30-15(34)9-33-6-4-14(28)32-24(33)40)22(39)31-8-13-18(36)19(37)16(29)23(41-13)42-21-12(27)7-11(26)17(35)20(21)38/h4,6,10-13,16-21,23,35-38H,1-3,5,7-9,25-27,29H2,(H,30,34)(H,31,39)(H2,28,32,40)/t10?,11-,12+,13-,16-,17+,18-,19-,20-,21-,23-/m1/s1
• InChIKey: YOYSIRVWCDQUEI-BIUBAYLOSA-N
• XLogP: -6.51
• TPSA: 322.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	-6.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide?

The IUPAC name of 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide (CID 122220277) is 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide.

What is the SMILES notation for 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide?

The canonical SMILES for 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide is Nc1ccn(CC(=O)NCCCCC(N)C(=O)NC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)c(=O)n1.

What is the InChIKey of 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide?

The InChIKey is YOYSIRVWCDQUEI-BIUBAYLOSA-N. The full InChI is InChI=1S/C24H43N9O9/c25-10(3-1-2-5-30-15(34)9-33-6-4-14(28)32-24(33)40)22(39)31-8-13-18(36)19(37)16(29)23(41-13)42-21-12(27)7-11(26)17(35)20(21)38/h4,6,10-13,16-21,23,35-38H,1-3,5,7-9,25-27,29H2,(H,30,34)(H,31,39)(H2,28,32,40)/t10?,11-,12+,13-,16-,17+,18-,19-,20-,21-,23-/m1/s1.

What are the key properties of 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide?

2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide has a molecular weight of 601.66 g/mol, XLogP of -6.51, 12 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 122220277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).