[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine

C20H35N6O14P3 — CID 146373805

About [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine (PubChem CID 146373805) has the molecular formula C20H35N6O14P3 and a molecular weight of 676.45 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine
• PubChem CID: 146373805
• Molecular Formula: C20H35N6O14P3
• Molecular Weight: 676.45 g/mol
• Exact Mass: 676.14
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine
• SMILES: C#CCCOP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.CCN(CC)CC
• InChI: InChI=1S/C14H20N5O14P3.C6H15N/c1-2-3-4-29-36(28,32-34(23,24)25)33-35(26,27)30-5-7-9(20)10(21)13(31-7)19-6-16-8-11(19)17-14(15)18-12(8)22;1-4-7(5-2)6-3/h1,6-7,9-10,13,20-21H,3-5H2,(H,26,27)(H2,23,24,25)(H3,15,17,18,22);4-6H2,1-3H3/t7-,9-,10-,13-,36?;/m1./s1
• InChIKey: HIMNAXTVWLHBLQ-OKJPDMGBSA-N
• XLogP: 0.06
• TPSA: 291.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.45
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine (CID 146373805) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine is C#CCCOP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.CCN(CC)CC.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine?

The InChIKey is HIMNAXTVWLHBLQ-OKJPDMGBSA-N. The full InChI is InChI=1S/C14H20N5O14P3.C6H15N/c1-2-3-4-29-36(28,32-34(23,24)25)33-35(26,27)30-5-7-9(20)10(21)13(31-7)19-6-16-8-11(19)17-14(15)18-12(8)22;1-4-7(5-2)6-3/h1,6-7,9-10,13,20-21H,3-5H2,(H,26,27)(H2,23,24,25)(H3,15,17,18,22);4-6H2,1-3H3/t7-,9-,10-,13-,36?;/m1./s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine?

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine has a molecular weight of 676.45 g/mol, XLogP of 0.06, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine is sourced from PubChem (CID 146373805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).