[[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H19N4O14P3 — CID 163620348

About [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 163620348) has the molecular formula C14H19N4O14P3 and a molecular weight of 560.24 g/mol. Its IUPAC name is [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 163620348
• Molecular Formula: C14H19N4O14P3
• Molecular Weight: 560.24 g/mol
• Exact Mass: 560.01
• IUPAC Name: [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CC1(O)[C@@H](O)[C@@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(C)nc21
• InChI: InChI=1S/C14H19N4O14P3/c1-4-14(21)10(19)9(6(2)30-34(25,26)32-35(27,28)31-33(22,23)24)29-13(14)18-5-15-8-11(18)16-7(3)17-12(8)20/h1,5-6,9-10,13,19,21H,2-3H3,(H,25,26)(H,27,28)(H,16,17,20)(H2,22,23,24)/t6-,9+,10-,13+,14?/m0/s1
• InChIKey: BZKBLJFCYGQPJD-BVQNGOFYSA-N
• XLogP: -1.22
• TPSA: 273.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.24
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 163620348) is [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1(O)[C@@H](O)[C@@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(C)nc21.

What is the InChIKey of [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BZKBLJFCYGQPJD-BVQNGOFYSA-N. The full InChI is InChI=1S/C14H19N4O14P3/c1-4-14(21)10(19)9(6(2)30-34(25,26)32-35(27,28)31-33(22,23)24)29-13(14)18-5-15-8-11(18)16-7(3)17-12(8)20/h1,5-6,9-10,13,19,21H,2-3H3,(H,25,26)(H,27,28)(H,16,17,20)(H2,22,23,24)/t6-,9+,10-,13+,14?/m0/s1.

What are the key properties of [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 560.24 g/mol, XLogP of -1.22, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 163620348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).