[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C21H35F2N5O24P6S2 — CID 158944755

About [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 158944755) has the molecular formula C21H35F2N5O24P6S2 and a molecular weight of 1029.50 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 158944755
• Molecular Formula: C21H35F2N5O24P6S2
• Molecular Weight: 1029.50 g/mol
• Exact Mass: 1028.95
• IUPAC Name: [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=C1N=C(N)C(F)=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1C.CC1[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(=S)[nH]c1=S
• InChI: InChI=1S/C11H19FN3O12P3.C10H16FN2O12P3S2/c1-5-9(16)8(25-11(5)15-3-7(12)10(13)14-6(15)2)4-24-29(20,21)27-30(22,23)26-28(17,18)19;1-4-7(14)6(23-9(4)13-2-5(11)8(29)12-10(13)30)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,5,8-9,11,16H,2,4H2,1H3,(H2,13,14)(H,20,21)(H,22,23)(H2,17,18,19);2,4,6-7,9,14H,3H2,1H3,(H,18,19)(H,20,21)(H,12,29,30)(H2,15,16,17)/t5?,8-,9-,11-;4?,6-,7-,9-/m11/s1
• InChIKey: JKRKQIFZDUYSMG-KLSWNJQYSA-N
• XLogP: 1.66
• TPSA: 440.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.50
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 158944755) is [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1N=C(N)C(F)=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1C.CC1[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(=S)[nH]c1=S.

What is the InChIKey of [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is JKRKQIFZDUYSMG-KLSWNJQYSA-N. The full InChI is InChI=1S/C11H19FN3O12P3.C10H16FN2O12P3S2/c1-5-9(16)8(25-11(5)15-3-7(12)10(13)14-6(15)2)4-24-29(20,21)27-30(22,23)26-28(17,18)19;1-4-7(14)6(23-9(4)13-2-5(11)8(29)12-10(13)30)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,5,8-9,11,16H,2,4H2,1H3,(H2,13,14)(H,20,21)(H,22,23)(H2,17,18,19);2,4,6-7,9,14H,3H2,1H3,(H,18,19)(H,20,21)(H,12,29,30)(H2,15,16,17)/t5?,8-,9-,11-;4?,6-,7-,9-/m11/s1.

What are the key properties of [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1029.50 g/mol, XLogP of 1.66, 16 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 158944755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).