(3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol

C21H38NO17PS — CID 101181329

About (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol

(3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol (PubChem CID 101181329) has the molecular formula C21H38NO17PS and a molecular weight of 639.57 g/mol. Its IUPAC name is (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol.

Molecular Properties

• Compound Name: (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol
• PubChem CID: 101181329
• Molecular Formula: C21H38NO17PS
• Molecular Weight: 639.57 g/mol
• Exact Mass: 639.16
• IUPAC Name: (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol
• SMILES: N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H]3OP(=O)(O)O[C@H]32)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCCCS)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C21H38NO17PS/c22-8-10(25)16(36-21-15(30)11(26)9(24)7(35-21)5-33-2-1-3-41)6(4-23)34-20(8)37-17-13(28)12(27)14(29)18-19(17)39-40(31,32)38-18/h6-21,23-30,41H,1-5,22H2,(H,31,32)/t6-,7-,8-,9+,10-,11+,12+,13+,14-,15-,16-,17-,18-,19+,20-,21+/m1/s1
• InChIKey: JUAWABHGPAOGJT-IWIOXCCNSA-N
• XLogP: -5.71
• TPSA: 289.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.57
LogP ≤ 5	-5.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol?

The IUPAC name of (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol (CID 101181329) is (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol.

What is the SMILES notation for (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol?

The canonical SMILES for (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol is N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H]3OP(=O)(O)O[C@H]32)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCCCS)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol?

The InChIKey is JUAWABHGPAOGJT-IWIOXCCNSA-N. The full InChI is InChI=1S/C21H38NO17PS/c22-8-10(25)16(36-21-15(30)11(26)9(24)7(35-21)5-33-2-1-3-41)6(4-23)34-20(8)37-17-13(28)12(27)14(29)18-19(17)39-40(31,32)38-18/h6-21,23-30,41H,1-5,22H2,(H,31,32)/t6-,7-,8-,9+,10-,11+,12+,13+,14-,15-,16-,17-,18-,19+,20-,21+/m1/s1.

What are the key properties of (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol?

(3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol has a molecular weight of 639.57 g/mol, XLogP of -5.71, 10 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(3-sulfanylpropoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol is sourced from PubChem (CID 101181329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).