2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine

C25H47N9O12 — CID 162122320

About 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine

2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine (PubChem CID 162122320) has the molecular formula C25H47N9O12 and a molecular weight of 665.70 g/mol. Its IUPAC name is 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine
• PubChem CID: 162122320
• Molecular Formula: C25H47N9O12
• Molecular Weight: 665.70 g/mol
• Exact Mass: 665.33
• IUPAC Name: 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine
• SMILES: NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](CC(=O)C3(O)CC3N=C(N)N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C25H47N9O12/c26-4-8-15(38)17(40)13(34-24(31)32)21(43-8)46-20-7(27)1-6(2-11(36)25(42)3-10(25)33-23(29)30)19(18(20)41)45-22-16(39)12(28)14(37)9(5-35)44-22/h6-10,12-22,35,37-42H,1-5,26-28H2,(H4,29,30,33)(H4,31,32,34)/t6-,7-,8+,9+,10?,12-,13+,14+,15+,16+,17+,18+,19-,20?,21+,22+,25?/m0/s1
• InChIKey: HSSTUOLAYOFDBM-JQKQLSDLSA-N
• XLogP: -8.99
• TPSA: 402.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.70
LogP ≤ 5	-8.99
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

The IUPAC name of 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine (CID 162122320) is 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine.

What is the SMILES notation for 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

The canonical SMILES for 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine is NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](CC(=O)C3(O)CC3N=C(N)N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

The InChIKey is HSSTUOLAYOFDBM-JQKQLSDLSA-N. The full InChI is InChI=1S/C25H47N9O12/c26-4-8-15(38)17(40)13(34-24(31)32)21(43-8)46-20-7(27)1-6(2-11(36)25(42)3-10(25)33-23(29)30)19(18(20)41)45-22-16(39)12(28)14(37)9(5-35)44-22/h6-10,12-22,35,37-42H,1-5,26-28H2,(H4,29,30,33)(H4,31,32,34)/t6-,7-,8+,9+,10?,12-,13+,14+,15+,16+,17+,18+,19-,20?,21+,22+,25?/m0/s1.

What are the key properties of 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine has a molecular weight of 665.70 g/mol, XLogP of -8.99, 11 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine is sourced from PubChem (CID 162122320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).