[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C54H92F4N12O49P12 — CID 161230750

About [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 161230750) has the molecular formula C54H92F4N12O49P12 and a molecular weight of 2141.05 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 161230750
• Molecular Formula: C54H92F4N12O49P12
• Molecular Weight: 2141.05 g/mol
• Exact Mass: 2140.19
• IUPAC Name: [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(C(=C)C)[C@@H](O)[C@H]1F.C=C1N=C(N)C=CN1[C@@H]1O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(C(C)C)[C@@H](O)[C@H]1F.C=C1N=C(N)C=CN1[C@@H]1O[C@](/C=C/CC)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.CC(C)CC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C14H25FN3O13P3.C14H23FN3O12P3.C13H23FN3O12P3.C13H21FN3O12P3/c1-8(2)3-5-14(7-28-33(24,25)31-34(26,27)30-32(21,22)23)11(19)10(15)12(29-14)18-6-4-9(16)17-13(18)20;1-3-4-6-14(8-27-32(23,24)30-33(25,26)29-31(20,21)22)12(19)11(15)13(28-14)18-7-5-10(16)17-9(18)2;2*1-7(2)13(6-26-31(22,23)29-32(24,25)28-30(19,20)21)11(18)10(14)12(27-13)17-5-4-9(15)16-8(17)3/h4,6,8,10-12,19H,3,5,7H2,1-2H3,(H,24,25)(H,26,27)(H2,16,17,20)(H2,21,22,23);4-7,11-13,19H,2-3,8H2,1H3,(H2,16,17)(H,23,24)(H,25,26)(H2,20,21,22);4-5,7,10-12,18H,3,6H2,1-2H3,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21);4-5,10-12,18H,1,3,6H2,2H3,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21)/b;6-4+;;/t10-,11+,12-,14-;11-,12+,13-,14-;2*10-,11+,12-,13+/m1111/s1
• InChIKey: UYSIXVCKWWBTAV-SNZLVCLISA-N
• XLogP: 2.11
• TPSA: 942.89 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 45
• Rotatable Bonds: 39
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2141.05
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 161230750) is [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1N=C(N)C=CN1[C@@H]1O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(C(=C)C)[C@@H](O)[C@H]1F.C=C1N=C(N)C=CN1[C@@H]1O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(C(C)C)[C@@H](O)[C@H]1F.C=C1N=C(N)C=CN1[C@@H]1O[C@](/C=C/CC)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.CC(C)CC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is UYSIXVCKWWBTAV-SNZLVCLISA-N. The full InChI is InChI=1S/C14H25FN3O13P3.C14H23FN3O12P3.C13H23FN3O12P3.C13H21FN3O12P3/c1-8(2)3-5-14(7-28-33(24,25)31-34(26,27)30-32(21,22)23)11(19)10(15)12(29-14)18-6-4-9(16)17-13(18)20;1-3-4-6-14(8-27-32(23,24)30-33(25,26)29-31(20,21)22)12(19)11(15)13(28-14)18-7-5-10(16)17-9(18)2;2*1-7(2)13(6-26-31(22,23)29-32(24,25)28-30(19,20)21)11(18)10(14)12(27-13)17-5-4-9(15)16-8(17)3/h4,6,8,10-12,19H,3,5,7H2,1-2H3,(H,24,25)(H,26,27)(H2,16,17,20)(H2,21,22,23);4-7,11-13,19H,2-3,8H2,1H3,(H2,16,17)(H,23,24)(H,25,26)(H2,20,21,22);4-5,7,10-12,18H,3,6H2,1-2H3,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21);4-5,10-12,18H,1,3,6H2,2H3,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21)/b;6-4+;;/t10-,11+,12-,14-;11-,12+,13-,14-;2*10-,11+,12-,13+/m1111/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 2141.05 g/mol, XLogP of 2.11, 39 rotatable bonds, 24 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[(E)-but-1-enyl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-2-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 161230750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).