(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol

C24H26N2O10 — CID 144652763

About (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol

(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol (PubChem CID 144652763) has the molecular formula C24H26N2O10 and a molecular weight of 502.48 g/mol. Its IUPAC name is (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol
• PubChem CID: 144652763
• Molecular Formula: C24H26N2O10
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.16
• IUPAC Name: (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@H](C#Cc2ncc3cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3n2)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H26N2O10/c27-9-16-21(31)23(33)19(29)14(35-16)4-2-11-1-3-13-12(7-11)8-25-18(26-13)6-5-15-20(30)24(34)22(32)17(10-28)36-15/h1,3,7-8,14-17,19-24,27-34H,9-10H2/t14-,15-,16-,17-,19?,20-,21-,22-,23-,24-/m1/s1
• InChIKey: KSAUVYMBPZPFCK-MVAIPXLSSA-N
• XLogP: -3.98
• TPSA: 206.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol (CID 144652763) is (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol is OC[C@H]1O[C@H](C#Cc2ncc3cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3n2)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol?

The InChIKey is KSAUVYMBPZPFCK-MVAIPXLSSA-N. The full InChI is InChI=1S/C24H26N2O10/c27-9-16-21(31)23(33)19(29)14(35-16)4-2-11-1-3-13-12(7-11)8-25-18(26-13)6-5-15-20(30)24(34)22(32)17(10-28)36-15/h1,3,7-8,14-17,19-24,27-34H,9-10H2/t14-,15-,16-,17-,19?,20-,21-,22-,23-,24-/m1/s1.

What are the key properties of (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol?

(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol has a molecular weight of 502.48 g/mol, XLogP of -3.98, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 144652763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).