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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide

C24H41N13O9 — CID 135428920

About 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide

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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide (PubChem CID 135428920) has the molecular formula C24H41N13O9 and a molecular weight of 655.67 g/mol. Its IUPAC name is 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide.

Molecular Properties

• Compound Name: 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide
• PubChem CID: 135428920
• Molecular Formula: C24H41N13O9
• Molecular Weight: 655.67 g/mol
• Exact Mass: 655.32
• IUPAC Name: 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide
• SMILES: NC(N)=NCCC(NC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H41N13O9/c25-7-3-8(26)18(17(42)14(7)39)46-22-12(27)16(41)15(40)10(45-22)4-32-20(43)9(1-2-31-23(28)29)34-11(38)5-37-6-33-13-19(37)35-24(30)36-21(13)44/h6-10,12,14-18,22,39-42H,1-5,25-27H2,(H,32,43)(H,34,38)(H4,28,29,31)(H3,30,35,36,44)/t7-,8+,9?,10-,12-,14+,15-,16-,17-,18-,22-/m1/s1
• InChIKey: QMMDANUAUWZNOY-NQXORBCLSA-N
• XLogP: -8.09
• TPSA: 389.63 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.67
LogP ≤ 5	-8.09
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide?

The IUPAC name of 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide (CID 135428920) is 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide.

What is the SMILES notation for 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide?

The canonical SMILES for 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide is NC(N)=NCCC(NC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide?

The InChIKey is QMMDANUAUWZNOY-NQXORBCLSA-N. The full InChI is InChI=1S/C24H41N13O9/c25-7-3-8(26)18(17(42)14(7)39)46-22-12(27)16(41)15(40)10(45-22)4-32-20(43)9(1-2-31-23(28)29)34-11(38)5-37-6-33-13-19(37)35-24(30)36-21(13)44/h6-10,12,14-18,22,39-42H,1-5,25-27H2,(H,32,43)(H,34,38)(H4,28,29,31)(H3,30,35,36,44)/t7-,8+,9?,10-,12-,14+,15-,16-,17-,18-,22-/m1/s1.

What are the key properties of 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide?

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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide has a molecular weight of 655.67 g/mol, XLogP of -8.09, 11 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide is sourced from PubChem (CID 135428920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).