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

C44H85N15O23 — CID 89373278

About 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-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-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine (PubChem CID 89373278) has the molecular formula C44H85N15O23 and a molecular weight of 1192.25 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-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-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine
• PubChem CID: 89373278
• Molecular Formula: C44H85N15O23
• Molecular Weight: 1192.25 g/mol
• Exact Mass: 1191.59
• IUPAC Name: 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine
• SMILES: CNC1[C@H](OC2[C@H](O[C@@H]3C(O)[C@@H](O)C(N=C(N)N)C(O)[C@@H]3N=C(N)N)O[C@@H](C)[C@@]2(O)CNCCN(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)CO)OC(CO)[C@H](O)[C@@H]2O)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C44H85N15O23/c1-11-43(73,33(81-35-19(53-3)27(69)21(63)13(7-60)77-35)37(75-11)79-31-17(57-41(49)50)23(65)15(55-39(45)46)25(67)29(31)71)9-54-5-6-59(4)20-28(70)22(64)14(8-61)78-36(20)82-34-38(76-12(2)44(34,74)10-62)80-32-18(58-42(51)52)24(66)16(56-40(47)48)26(68)30(32)72/h11-38,53-54,60-74H,5-10H2,1-4H3,(H4,45,46,55)(H4,47,48,56)(H4,49,50,57)(H4,51,52,58)/t11-,12-,13?,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-,43-,44-/m0/s1
• InChIKey: FJAULFHKHUSAMV-OPCFVKNRSA-N
• XLogP: -16.41
• TPSA: 662.19 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.25
LogP ≤ 5	-16.41
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-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-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine (CID 89373278) is 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-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-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-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-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine is CNC1[C@H](OC2[C@H](O[C@@H]3C(O)[C@@H](O)C(N=C(N)N)C(O)[C@@H]3N=C(N)N)O[C@@H](C)[C@@]2(O)CNCCN(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)CO)OC(CO)[C@H](O)[C@@H]2O)OC(CO)[C@H](O)[C@@H]1O.

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

The InChIKey is FJAULFHKHUSAMV-OPCFVKNRSA-N. The full InChI is InChI=1S/C44H85N15O23/c1-11-43(73,33(81-35-19(53-3)27(69)21(63)13(7-60)77-35)37(75-11)79-31-17(57-41(49)50)23(65)15(55-39(45)46)25(67)29(31)71)9-54-5-6-59(4)20-28(70)22(64)14(8-61)78-36(20)82-34-38(76-12(2)44(34,74)10-62)80-32-18(58-42(51)52)24(66)16(56-40(47)48)26(68)30(32)72/h11-38,53-54,60-74H,5-10H2,1-4H3,(H4,45,46,55)(H4,47,48,56)(H4,49,50,57)(H4,51,52,58)/t11-,12-,13?,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-,43-,44-/m0/s1.

What are the key properties of 2-[(1S,2S,4S)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-3-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-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-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine has a molecular weight of 1192.25 g/mol, XLogP of -16.41, 22 rotatable bonds, 25 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-[2-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]ethyl-methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine is sourced from PubChem (CID 89373278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).