[[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C20H26N7O15P3 — CID 154243583

About [[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 154243583) has the molecular formula C20H26N7O15P3 and a molecular weight of 697.38 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 154243583
• Molecular Formula: C20H26N7O15P3
• Molecular Weight: 697.38 g/mol
• Exact Mass: 697.07
• IUPAC Name: [[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NCC#Cc1ccc(CC2(O)N=C(N)Nc3c2ncn3[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H26N7O15P3/c21-5-1-2-11-3-4-12(13(6-11)27(30)31)8-20(29)17-18(24-19(22)25-20)26(10-23-17)16-7-14(28)15(40-16)9-39-44(35,36)42-45(37,38)41-43(32,33)34/h3-4,6,10,14-16,28-29H,5,7-9,21H2,(H,35,36)(H,37,38)(H3,22,24,25)(H2,32,33,34)/t14-,15+,16+,20?/m0/s1
• InChIKey: SCSYCEBAKYYUTH-VZSIPSJESA-N
• XLogP: -0.78
• TPSA: 346.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.38
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 154243583) is [[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NCC#Cc1ccc(CC2(O)N=C(N)Nc3c2ncn3[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c([N+](=O)[O-])c1.

What is the InChIKey of [[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is SCSYCEBAKYYUTH-VZSIPSJESA-N. The full InChI is InChI=1S/C20H26N7O15P3/c21-5-1-2-11-3-4-12(13(6-11)27(30)31)8-20(29)17-18(24-19(22)25-20)26(10-23-17)16-7-14(28)15(40-16)9-39-44(35,36)42-45(37,38)41-43(32,33)34/h3-4,6,10,14-16,28-29H,5,7-9,21H2,(H,35,36)(H,37,38)(H3,22,24,25)(H2,32,33,34)/t14-,15+,16+,20?/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 697.38 g/mol, XLogP of -0.78, 11 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[2-amino-6-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methyl]-6-hydroxy-3H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 154243583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).