[[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C34H41N7O15P2 — CID 174081746

About [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 174081746) has the molecular formula C34H41N7O15P2 and a molecular weight of 849.68 g/mol. Its IUPAC name is [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 174081746
• Molecular Formula: C34H41N7O15P2
• Molecular Weight: 849.68 g/mol
• Exact Mass: 849.21
• IUPAC Name: [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: C#CCCC1(CC(=O)NCC#Cc2nc(N)c3ncn([C@H]4O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](c6cccc(C(N)=O)c6)C(O)C5O)C(O)C4O)c3n2)CC1
• InChI: InChI=1S/C34H41N7O15P2/c1-2-3-9-34(10-11-34)14-23(42)37-12-5-8-22-39-30(35)24-32(40-22)41(17-38-24)33-28(46)26(44)21(55-33)16-53-58(50,51)56-57(48,49)52-15-20-25(43)27(45)29(54-20)18-6-4-7-19(13-18)31(36)47/h1,4,6-7,13,17,20-21,25-29,33,43-46H,3,9-12,14-16H2,(H2,36,47)(H,37,42)(H,48,49)(H,50,51)(H2,35,39,40)/t20-,21+,25?,26?,27?,28?,29+,33+/m1/s1
• InChIKey: PMDJWECGYOWXON-AHHFSEBPSA-N
• XLogP: -0.71
• TPSA: 343.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.68
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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 [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 174081746) is [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is C#CCCC1(CC(=O)NCC#Cc2nc(N)c3ncn([C@H]4O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](c6cccc(C(N)=O)c6)C(O)C5O)C(O)C4O)c3n2)CC1.

What is the InChIKey of [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is PMDJWECGYOWXON-AHHFSEBPSA-N. The full InChI is InChI=1S/C34H41N7O15P2/c1-2-3-9-34(10-11-34)14-23(42)37-12-5-8-22-39-30(35)24-32(40-22)41(17-38-24)33-28(46)26(44)21(55-33)16-53-58(50,51)56-57(48,49)52-15-20-25(43)27(45)29(54-20)18-6-4-7-19(13-18)31(36)47/h1,4,6-7,13,17,20-21,25-29,33,43-46H,3,9-12,14-16H2,(H2,36,47)(H,37,42)(H,48,49)(H,50,51)(H2,35,39,40)/t20-,21+,25?,26?,27?,28?,29+,33+/m1/s1.

What are the key properties of [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 849.68 g/mol, XLogP of -0.71, 16 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 174081746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).