[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate

C28H48N3O14PS2 — CID 168847370

About [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate (PubChem CID 168847370) has the molecular formula C28H48N3O14PS2 and a molecular weight of 745.81 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate
• PubChem CID: 168847370
• Molecular Formula: C28H48N3O14PS2
• Molecular Weight: 745.81 g/mol
• Exact Mass: 745.23
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate
• SMILES: COC[C@H]1C[C@@H](NC(=S)NCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](OC)C1OP(O)(=S)OC
• InChI: InChI=1S/C28H48N3O14PS2/c1-15(32)30-22-26(43-18(4)35)25(42-17(3)34)21(14-41-16(2)33)44-27(22)40-11-9-8-10-29-28(47)31-20-12-19(13-37-5)23(24(20)38-6)45-46(36,48)39-7/h19-27H,8-14H2,1-7H3,(H,30,32)(H,36,48)(H2,29,31,47)/t19-,20-,21-,22-,23?,24-,25+,26-,27-,46?/m1/s1
• InChIKey: SGICKVLRGGVYGF-CAJLSQGGSA-N
• XLogP: 0.20
• TPSA: 207.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.81
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate (CID 168847370) is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate is COC[C@H]1C[C@@H](NC(=S)NCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](OC)C1OP(O)(=S)OC.

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate?

The InChIKey is SGICKVLRGGVYGF-CAJLSQGGSA-N. The full InChI is InChI=1S/C28H48N3O14PS2/c1-15(32)30-22-26(43-18(4)35)25(42-17(3)34)21(14-41-16(2)33)44-27(22)40-11-9-8-10-29-28(47)31-20-12-19(13-37-5)23(24(20)38-6)45-46(36,48)39-7/h19-27H,8-14H2,1-7H3,(H,30,32)(H,36,48)(H2,29,31,47)/t19-,20-,21-,22-,23?,24-,25+,26-,27-,46?/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate has a molecular weight of 745.81 g/mol, XLogP of 0.20, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 168847370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).