[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate

C12H23O13PS — CID 71304802

About [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate (PubChem CID 71304802) has the molecular formula C12H23O13PS and a molecular weight of 438.34 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 71304802
• Molecular Formula: C12H23O13PS
• Molecular Weight: 438.34 g/mol
• Exact Mass: 438.06
• IUPAC Name: [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate
• SMILES: O=P(O)(O)OC[C@@H]1O[C@@H](S[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H23O13PS/c13-1-3-10(7(16)8(17)11(19)24-3)27-12-9(18)6(15)5(14)4(25-12)2-23-26(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4+,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
• InChIKey: XGJJBBUPFWZKFA-GABYZZBISA-N
• XLogP: -4.56
• TPSA: 226.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	438.34
LogP ≤ 5	-4.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate (CID 71304802) is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@@H]1O[C@@H](S[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is XGJJBBUPFWZKFA-GABYZZBISA-N. The full InChI is InChI=1S/C12H23O13PS/c13-1-3-10(7(16)8(17)11(19)24-3)27-12-9(18)6(15)5(14)4(25-12)2-23-26(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4+,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate?

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 438.34 g/mol, XLogP of -4.56, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71304802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).