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

C46H84N14O24 — CID 91031451

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

2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[4-[[(2S,3R,5R)-2-[(2R,3S,5S)-2-[(2S,5S,6S)-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]-methylamino]butyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine (PubChem CID 91031451) has the molecular formula C46H84N14O24 and a molecular weight of 1217.25 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[4-[[(2S,3R,5R)-2-[(2R,3S,5S)-2-[(2S,5S,6S)-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]-methylamino]butyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine.

Molecular Properties

• Compound Name: 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[4-[[(2S,3R,5R)-2-[(2R,3S,5S)-2-[(2S,5S,6S)-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]-methylamino]butyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine
• PubChem CID: 91031451
• Molecular Formula: C46H84N14O24
• Molecular Weight: 1217.25 g/mol
• Exact Mass: 1216.58
• IUPAC Name: 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[4-[[(2S,3R,5R)-2-[(2R,3S,5S)-2-[(2S,5S,6S)-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]-methylamino]butyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine
• SMILES: C[C@@H]1O[C@@H](OC2[C@@H](N=C(N)N)C(O)C(N=C(N)N)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@H]2N(C)CCCCN(C)C2[C@H](OC3[C@H](O[C@@H]4C(O)[C@@H](O)C(N=C(N)N)C(O)[C@@H]4N=C(N)N)O[C@@H](C)[C@@]3(O)C=O)OC(CO)[C@H](O)[C@@H]2O)C1(O)C=O
• InChI: InChI=1S/C46H84N14O24/c1-13-45(75,11-63)35(39(77-13)81-33-19(57-43(51)52)25(67)17(55-41(47)48)27(69)31(33)73)83-37-21(29(71)23(65)15(9-61)79-37)59(3)7-5-6-8-60(4)22-30(72)24(66)16(10-62)80-38(22)84-36-40(78-14(2)46(36,76)12-64)82-34-20(58-44(53)54)26(68)18(56-42(49)50)28(70)32(34)74/h11-40,61-62,65-76H,5-10H2,1-4H3,(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58)/t13-,14-,15?,16?,17?,18?,19-,20-,21+,22?,23-,24-,25?,26?,27-,28-,29?,30+,31-,32?,33?,34-,35+,36?,37-,38-,39-,40-,45?,46-/m0/s1
• InChIKey: VZVHCUGRPLVARR-YVCAMEJFSA-N
• XLogP: -15.10
• TPSA: 655.28 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.25
LogP ≤ 5	-15.10
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[4-[[(2S,3R,5R)-2-[(2R,3S,5S)-2-[(2S,5S,6S)-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]-methylamino]butyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine?

The IUPAC name of 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[4-[[(2S,3R,5R)-2-[(2R,3S,5S)-2-[(2S,5S,6S)-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]-methylamino]butyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine (CID 91031451) is 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[4-[[(2S,3R,5R)-2-[(2R,3S,5S)-2-[(2S,5S,6S)-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]-methylamino]butyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine.

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

The canonical SMILES for 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[4-[[(2S,3R,5R)-2-[(2R,3S,5S)-2-[(2S,5S,6S)-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]-methylamino]butyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine is C[C@@H]1O[C@@H](OC2[C@@H](N=C(N)N)C(O)C(N=C(N)N)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@H]2N(C)CCCCN(C)C2[C@H](OC3[C@H](O[C@@H]4C(O)[C@@H](O)C(N=C(N)N)C(O)[C@@H]4N=C(N)N)O[C@@H](C)[C@@]3(O)C=O)OC(CO)[C@H](O)[C@@H]2O)C1(O)C=O.

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

The InChIKey is VZVHCUGRPLVARR-YVCAMEJFSA-N. The full InChI is InChI=1S/C46H84N14O24/c1-13-45(75,11-63)35(39(77-13)81-33-19(57-43(51)52)25(67)17(55-41(47)48)27(69)31(33)73)83-37-21(29(71)23(65)15(9-61)79-37)59(3)7-5-6-8-60(4)22-30(72)24(66)16(10-62)80-38(22)84-36-40(78-14(2)46(36,76)12-64)82-34-20(58-44(53)54)26(68)18(56-42(49)50)28(70)32(34)74/h11-40,61-62,65-76H,5-10H2,1-4H3,(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58)/t13-,14-,15?,16?,17?,18?,19-,20-,21+,22?,23-,24-,25?,26?,27-,28-,29?,30+,31-,32?,33?,34-,35+,36?,37-,38-,39-,40-,45?,46-/m0/s1.

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

2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[4-[[(2S,3R,5R)-2-[(2R,3S,5S)-2-[(2S,5S,6S)-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]-methylamino]butyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine has a molecular weight of 1217.25 g/mol, XLogP of -15.10, 23 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[4-[[(2S,3R,5R)-2-[(2R,3S,5S)-2-[(2S,5S,6S)-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]-methylamino]butyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine is sourced from PubChem (CID 91031451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).