[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

C19H27N2O10P — CID 168749712

About [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 168749712) has the molecular formula C19H27N2O10P and a molecular weight of 474.40 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 168749712
• Molecular Formula: C19H27N2O10P
• Molecular Weight: 474.40 g/mol
• Exact Mass: 474.14
• IUPAC Name: [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: C#CCCCCNC(=O)Nc1ccc(O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C19H27N2O10P/c1-2-3-4-5-10-20-19(25)21-12-6-8-13(9-7-12)30-18-17(24)16(23)15(22)14(31-18)11-29-32(26,27)28/h1,6-9,14-18,22-24H,3-5,10-11H2,(H2,20,21,25)(H2,26,27,28)/t14-,15-,16+,17+,18+/m1/s1
• InChIKey: KVEYMBUCAZASAR-ZBRFXRBCSA-N
• XLogP: -0.09
• TPSA: 187.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.40
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (CID 168749712) is [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is C#CCCCCNC(=O)Nc1ccc(O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1.

What is the InChIKey of [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is KVEYMBUCAZASAR-ZBRFXRBCSA-N. The full InChI is InChI=1S/C19H27N2O10P/c1-2-3-4-5-10-20-19(25)21-12-6-8-13(9-7-12)30-18-17(24)16(23)15(22)14(31-18)11-29-32(26,27)28/h1,6-9,14-18,22-24H,3-5,10-11H2,(H2,20,21,25)(H2,26,27,28)/t14-,15-,16+,17+,18+/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 474.40 g/mol, XLogP of -0.09, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 168749712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).