[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate

C21H30FN2O15P — CID 137381044

About [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate

[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 137381044) has the molecular formula C21H30FN2O15P and a molecular weight of 600.44 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 137381044
• Molecular Formula: C21H30FN2O15P
• Molecular Weight: 600.44 g/mol
• Exact Mass: 600.14
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: C#C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(O)OC(C)C)[C@H]1O
• InChI: InChI=1S/C21H30FN2O15P/c1-6-20(30)15(26)21(22,39-16(20)24-8-7-14(25)23-17(24)27)9-34-40(31,35-10-32-18(28)37-12(2)3)36-11-33-19(29)38-13(4)5/h1,7-8,12-13,15-16,18,26,28,30H,9-11H2,2-5H3,(H,23,25,27)/t15-,16+,18?,20+,21+,40?/m0/s1
• InChIKey: ZKNMVRNDIKPWNG-JUTRMHMWSA-N
• XLogP: -0.19
• TPSA: 223.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.44
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate (CID 137381044) is [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate is C#C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)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)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is ZKNMVRNDIKPWNG-JUTRMHMWSA-N. The full InChI is InChI=1S/C21H30FN2O15P/c1-6-20(30)15(26)21(22,39-16(20)24-8-7-14(25)23-17(24)27)9-34-40(31,35-10-32-18(28)37-12(2)3)36-11-33-19(29)38-13(4)5/h1,7-8,12-13,15-16,18,26,28,30H,9-11H2,2-5H3,(H,23,25,27)/t15-,16+,18?,20+,21+,40?/m0/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?

[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 600.44 g/mol, XLogP of -0.19, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 137381044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).