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

C47H92N14O24S — CID 58160625

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

1-[[(2R,4S,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-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(5R,6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]thiourea (PubChem CID 58160625) has the molecular formula C47H92N14O24S and a molecular weight of 1269.39 g/mol. Its IUPAC name is 1-[[(2R,4S,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-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(5R,6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[[(2R,4S,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-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(5R,6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]thiourea
• PubChem CID: 58160625
• Molecular Formula: C47H92N14O24S
• Molecular Weight: 1269.39 g/mol
• Exact Mass: 1268.61
• IUPAC Name: 1-[[(2R,4S,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-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(5R,6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]thiourea
• SMILES: NCC1O[C@@H](OC2C(N)C[C@@H](N)[C@H](O)C2O[C@@H]2O[C@H](CNC(=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@@H](O)C3O[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/C47H92N14O24S/c48-3-13-25(64)29(68)19(56)41(74-13)80-35-11(54)1-9(52)23(62)39(35)84-45-33(72)37(82-43-21(58)31(70)27(66)15(5-50)76-43)17(78-45)7-60-47(86)61-8-18-38(83-44-22(59)32(71)28(67)16(6-51)77-44)34(73)46(79-18)85-40-24(63)10(53)2-12(55)36(40)81-42-20(57)30(69)26(65)14(4-49)75-42/h9-46,62-73H,1-8,48-59H2,(H2,60,61,86)/t9-,10-,11?,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?,39?,40-,41+,42+,43+,44-,45+,46+/m1/s1
• InChIKey: MGBUNDAWUZAATP-UJTHSKDASA-N
• XLogP: -17.30
• TPSA: 689.82 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.39
LogP ≤ 5	-17.30
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[(2R,4S,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-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(5R,6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]thiourea (CID 58160625) is 1-[[(2R,4S,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-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(5R,6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]thiourea.

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

The canonical SMILES for 1-[[(2R,4S,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-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(5R,6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]thiourea is NCC1O[C@@H](OC2C(N)C[C@@H](N)[C@H](O)C2O[C@@H]2O[C@H](CNC(=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@@H](O)C3O[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,4S,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-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(5R,6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]thiourea?

The InChIKey is MGBUNDAWUZAATP-UJTHSKDASA-N. The full InChI is InChI=1S/C47H92N14O24S/c48-3-13-25(64)29(68)19(56)41(74-13)80-35-11(54)1-9(52)23(62)39(35)84-45-33(72)37(82-43-21(58)31(70)27(66)15(5-50)76-43)17(78-45)7-60-47(86)61-8-18-38(83-44-22(59)32(71)28(67)16(6-51)77-44)34(73)46(79-18)85-40-24(63)10(53)2-12(55)36(40)81-42-20(57)30(69)26(65)14(4-49)75-42/h9-46,62-73H,1-8,48-59H2,(H2,60,61,86)/t9-,10-,11?,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?,39?,40-,41+,42+,43+,44-,45+,46+/m1/s1.

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

1-[[(2R,4S,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-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(5R,6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]thiourea has a molecular weight of 1269.39 g/mol, XLogP of -17.30, 20 rotatable bonds, 26 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4S,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-[[(2R,5S)-3-[(2S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(5R,6S)-3,5-diamino-2-[(2S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 58160625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).