[[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C29H45N5O26P6 — CID 167593427

About [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 167593427) has the molecular formula C29H45N5O26P6 and a molecular weight of 1065.53 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 167593427
• Molecular Formula: C29H45N5O26P6
• Molecular Weight: 1065.53 g/mol
• Exact Mass: 1065.08
• IUPAC Name: [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CC1(O)[C@@H](O)[C@@](C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=C(C)C(=C)NC1=C.C#CC1(O)[C@@H](O)[C@@](C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=C(C)C(N)=NC1=C
• InChI: InChI=1S/C15H23N2O13P3.C14H22N3O13P3/c1-6-15(19)12(18)14(5,28-13(15)17-7-9(2)10(3)16-11(17)4)8-27-32(23,24)30-33(25,26)29-31(20,21)22;1-5-14(19)11(18)13(4,28-12(14)17-6-8(2)10(15)16-9(17)3)7-27-32(23,24)30-33(25,26)29-31(20,21)22/h1,7,12-13,16,18-19H,3-4,8H2,2,5H3,(H,23,24)(H,25,26)(H2,20,21,22);1,6,11-12,18-19H,3,7H2,2,4H3,(H2,15,16)(H,23,24)(H,25,26)(H2,20,21,22)/t12-,13+,14+,15?;11-,12+,13+,14?/m00/s1
• InChIKey: ISHQDFKTMQOSDH-NHNMLDRYSA-N
• XLogP: -0.82
• TPSA: 475.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.53
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 167593427) is [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1(O)[C@@H](O)[C@@](C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=C(C)C(=C)NC1=C.C#CC1(O)[C@@H](O)[C@@](C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=C(C)C(N)=NC1=C.

What is the InChIKey of [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ISHQDFKTMQOSDH-NHNMLDRYSA-N. The full InChI is InChI=1S/C15H23N2O13P3.C14H22N3O13P3/c1-6-15(19)12(18)14(5,28-13(15)17-7-9(2)10(3)16-11(17)4)8-27-32(23,24)30-33(25,26)29-31(20,21)22;1-5-14(19)11(18)13(4,28-12(14)17-6-8(2)10(15)16-9(17)3)7-27-32(23,24)30-33(25,26)29-31(20,21)22/h1,7,12-13,16,18-19H,3-4,8H2,2,5H3,(H,23,24)(H,25,26)(H2,20,21,22);1,6,11-12,18-19H,3,7H2,2,4H3,(H2,15,16)(H,23,24)(H,25,26)(H2,20,21,22)/t12-,13+,14+,15?;11-,12+,13+,14?/m00/s1.

What are the key properties of [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1065.53 g/mol, XLogP of -0.82, 16 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 167593427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).