N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide

C23H41N7O14 — CID 102513283

About N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide

N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide (PubChem CID 102513283) has the molecular formula C23H41N7O14 and a molecular weight of 639.62 g/mol. Its IUPAC name is N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide
• PubChem CID: 102513283
• Molecular Formula: C23H41N7O14
• Molecular Weight: 639.62 g/mol
• Exact Mass: 639.27
• IUPAC Name: N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]2N=C(N)N)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2N(C)C(=O)CO)[C@@]1(O)C=O
• InChI: InChI=1S/C23H41N7O14/c1-6-23(40,5-33)18(44-19-11(30(2)8(34)4-32)15(38)12(35)7(3-31)42-19)20(41-6)43-17-10(29-22(26)27)13(36)9(28-21(24)25)14(37)16(17)39/h5-7,9-20,31-32,35-40H,3-4H2,1-2H3,(H4,24,25,28)(H4,26,27,29)/t6-,7-,9+,10-,11-,12-,13+,14-,15-,16+,17+,18-,19-,20-,23+/m0/s1
• InChIKey: QGZXKOYUROSPLZ-LRFCXIMTSA-N
• XLogP: -8.93
• TPSA: 364.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.62
LogP ≤ 5	-8.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide?

The IUPAC name of N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide (CID 102513283) is N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide.

What is the SMILES notation for N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide?

The canonical SMILES for N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide is C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]2N=C(N)N)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2N(C)C(=O)CO)[C@@]1(O)C=O.

What is the InChIKey of N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide?

The InChIKey is QGZXKOYUROSPLZ-LRFCXIMTSA-N. The full InChI is InChI=1S/C23H41N7O14/c1-6-23(40,5-33)18(44-19-11(30(2)8(34)4-32)15(38)12(35)7(3-31)42-19)20(41-6)43-17-10(29-22(26)27)13(36)9(28-21(24)25)14(37)16(17)39/h5-7,9-20,31-32,35-40H,3-4H2,1-2H3,(H4,24,25,28)(H4,26,27,29)/t6-,7-,9+,10-,11-,12-,13+,14-,15-,16+,17+,18-,19-,20-,23+/m0/s1.

What are the key properties of N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide?

N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide has a molecular weight of 639.62 g/mol, XLogP of -8.93, 10 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide is sourced from PubChem (CID 102513283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).