1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea

C51H100N16O24S2 — CID 58160572

About 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea

1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea (PubChem CID 58160572) has the molecular formula C51H100N16O24S2 and a molecular weight of 1385.58 g/mol. Its IUPAC name is 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea.

Molecular Properties

• Compound Name: 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
• PubChem CID: 58160572
• Molecular Formula: C51H100N16O24S2
• Molecular Weight: 1385.58 g/mol
• Exact Mass: 1384.65
• IUPAC Name: 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
• SMILES: NCC1O[C@@H](OC2C(N)CC(N)[C@H](O)C2O[C@@H]2O[C@H](CNC(=S)NCCCNC(=S)NC[C@H]3O[C@@H](O[C@H]4C(O[C@@H]5OC(CN)C(O)[C@H](O)C5N)C(N)C[C@@H](N)C4O)C(O)[C@H]3O[C@H]3O[C@@H](CN)C(O)C(O)C3N)C(O[C@@H]3O[C@H](CN)C(O)C(O)C3N)C2O)C(N)[C@@H](O)C1O
• InChI: InChI=1S/C51H100N16O24S2/c52-6-16-28(70)32(74)22(60)44(80-16)86-38-14(58)4-12(56)26(68)42(38)90-48-36(78)40(88-46-24(62)34(76)30(72)18(8-54)82-46)20(84-48)10-66-50(92)64-2-1-3-65-51(93)67-11-21-41(89-47-25(63)35(77)31(73)19(9-55)83-47)37(79)49(85-21)91-43-27(69)13(57)5-15(59)39(43)87-45-23(61)33(75)29(71)17(7-53)81-45/h12-49,68-79H,1-11,52-63H2,(H2,64,66,92)(H2,65,67,93)/t12-,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?,39?,40+,41?,42-,43?,44+,45+,46-,47+,48+,49+/m1/s1
• InChIKey: GNOIDPVDQPYEPN-NHFVYBGHSA-N
• XLogP: -17.44
• TPSA: 713.88 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.58
LogP ≤ 5	-17.44
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea?

The IUPAC name of 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea (CID 58160572) is 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea.

What is the SMILES notation for 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea?

The canonical SMILES for 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea is NCC1O[C@@H](OC2C(N)CC(N)[C@H](O)C2O[C@@H]2O[C@H](CNC(=S)NCCCNC(=S)NC[C@H]3O[C@@H](O[C@H]4C(O[C@@H]5OC(CN)C(O)[C@H](O)C5N)C(N)C[C@@H](N)C4O)C(O)[C@H]3O[C@H]3O[C@@H](CN)C(O)C(O)C3N)C(O[C@@H]3O[C@H](CN)C(O)C(O)C3N)C2O)C(N)[C@@H](O)C1O.

What is the InChIKey of 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea?

The InChIKey is GNOIDPVDQPYEPN-NHFVYBGHSA-N. The full InChI is InChI=1S/C51H100N16O24S2/c52-6-16-28(70)32(74)22(60)44(80-16)86-38-14(58)4-12(56)26(68)42(38)90-48-36(78)40(88-46-24(62)34(76)30(72)18(8-54)82-46)20(84-48)10-66-50(92)64-2-1-3-65-51(93)67-11-21-41(89-47-25(63)35(77)31(73)19(9-55)83-47)37(79)49(85-21)91-43-27(69)13(57)5-15(59)39(43)87-45-23(61)33(75)29(71)17(7-53)81-45/h12-49,68-79H,1-11,52-63H2,(H2,64,66,92)(H2,65,67,93)/t12-,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?,39?,40+,41?,42-,43?,44+,45+,46-,47+,48+,49+/m1/s1.

What are the key properties of 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea?

1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea has a molecular weight of 1385.58 g/mol, XLogP of -17.44, 24 rotatable bonds, 28 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R,5S)-3-[(2R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,5R)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]-3-[3-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylcarbamothioylamino]propyl]thiourea is sourced from PubChem (CID 58160572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).