[[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane

C44H70F2N4O30P2 — CID 144766958

IUPAC[[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane
SMILESC#C[C@@](O)([C@H](O)[C@@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)OC)n1ccc(=O)[nH]c1=O.CC.CO[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@](C)(O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C21H34FN2O15P.C21H30FN2O15P.C2H6/c1-13(2)38-18(28)33-11-36-40(31,37-12-34-19(29)39-14(3)4)35-10-21(9-22,32-6)16(26)20(5,30)24-8-7-15(25)23-17(24)27;1-7-21(30,24-9-8-15(25)23-17(24)27)16(26)20(22,32-6)10-35-40(31,36-11-33-18(28)38-13(2)3)37-12-34-19(29)39-14(4)5;1-2/h7-8,13-14,16,26,30H,9-12H2,1-6H3,(H,23,25,27);1,8-9,13-14,16,26,30H,10-12H2,2-6H3,(H,23,25,27);1-2H3/t16-,20+,21+;16-,20-,21-;/m01./s1
InChIKeyAVARHTWVZAPMHT-KJNXINNYSA-N
MW1234.99 g/mol
LogP2.82
Rot. Bonds31

About [[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane

[[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane (PubChem CID 144766958) has the molecular formula C44H70F2N4O30P2 and a molecular weight of 1234.99 g/mol. Its IUPAC name is [[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane.

Molecular Properties

Compound Name[[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane
PubChem CID144766958
Molecular FormulaC44H70F2N4O30P2
Molecular Weight1234.99 g/mol
Exact Mass1234.35
IUPAC Name[[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane
SMILESC#C[C@@](O)([C@H](O)[C@@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)OC)n1ccc(=O)[nH]c1=O.CC.CO[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@](C)(O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C21H34FN2O15P.C21H30FN2O15P.C2H6/c1-13(2)38-18(28)33-11-36-40(31,37-12-34-19(29)39-14(3)4)35-10-21(9-22,32-6)16(26)20(5,30)24-8-7-15(25)23-17(24)27;1-7-21(30,24-9-8-15(25)23-17(24)27)16(26)20(22,32-6)10-35-40(31,36-11-33-18(28)38-13(2)3)37-12-34-19(29)39-14(4)5;1-2/h7-8,13-14,16,26,30H,9-12H2,1-6H3,(H,23,25,27);1,8-9,13-14,16,26,30H,10-12H2,2-6H3,(H,23,25,27);1-2H3/t16-,20+,21+;16-,20-,21-;/m01./s1
InChIKeyAVARHTWVZAPMHT-KJNXINNYSA-N
XLogP2.82
TPSA440.74 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.99
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane?
The IUPAC name of [[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane (CID 144766958) is [[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane.
What is the SMILES notation for [[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane?
The canonical SMILES for [[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane is C#C[C@@](O)([C@H](O)[C@@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)OC)n1ccc(=O)[nH]c1=O.CC.CO[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@](C)(O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane?
The InChIKey is AVARHTWVZAPMHT-KJNXINNYSA-N. The full InChI is InChI=1S/C21H34FN2O15P.C21H30FN2O15P.C2H6/c1-13(2)38-18(28)33-11-36-40(31,37-12-34-19(29)39-14(3)4)35-10-21(9-22,32-6)16(26)20(5,30)24-8-7-15(25)23-17(24)27;1-7-21(30,24-9-8-15(25)23-17(24)27)16(26)20(22,32-6)10-35-40(31,36-11-33-18(28)38-13(2)3)37-12-34-19(29)39-14(4)5;1-2/h7-8,13-14,16,26,30H,9-12H2,1-6H3,(H,23,25,27);1,8-9,13-14,16,26,30H,10-12H2,2-6H3,(H,23,25,27);1-2H3/t16-,20+,21+;16-,20-,21-;/m01./s1.
What are the key properties of [[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane?
[[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane has a molecular weight of 1234.99 g/mol, XLogP of 2.82, 31 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane is sourced from PubChem (CID 144766958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).