[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C22H30FN2O14P — CID 90251398

About [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 90251398) has the molecular formula C22H30FN2O14P and a molecular weight of 596.45 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 90251398
• Molecular Formula: C22H30FN2O14P
• Molecular Weight: 596.45 g/mol
• Exact Mass: 596.14
• IUPAC Name: [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: C#C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@H]1O
• InChI: InChI=1S/C22H30FN2O14P/c1-7-21(30)17(27)22(23,39-18(21)25-9-8-16(26)24-15(25)6)10-34-40(31,35-11-32-19(28)37-13(2)3)36-12-33-20(29)38-14(4)5/h1,8-9,13-14,17-18,27,30H,6,10-12H2,2-5H3,(H,24,26)/t17-,18+,21+,22+/m0/s1
• InChIKey: BZEAKYDQDZIVLJ-XHIHJMKYSA-N
• XLogP: 1.35
• TPSA: 197.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.45
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 90251398) is [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is C#C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@H]1O.

What is the InChIKey of [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is BZEAKYDQDZIVLJ-XHIHJMKYSA-N. The full InChI is InChI=1S/C22H30FN2O14P/c1-7-21(30)17(27)22(23,39-18(21)25-9-8-16(26)24-15(25)6)10-34-40(31,35-11-32-19(28)37-13(2)3)36-12-33-20(29)38-14(4)5/h1,8-9,13-14,17-18,27,30H,6,10-12H2,2-5H3,(H,24,26)/t17-,18+,21+,22+/m0/s1.

What are the key properties of [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 596.45 g/mol, XLogP of 1.35, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 90251398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).