[[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C57H74N11O26P3 — CID 162253514

About [[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

[[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 162253514) has the molecular formula C57H74N11O26P3 and a molecular weight of 1422.19 g/mol. Its IUPAC name is [[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: [[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 162253514
• Molecular Formula: C57H74N11O26P3
• Molecular Weight: 1422.19 g/mol
• Exact Mass: 1421.40
• IUPAC Name: [[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: COc1cc([C@@H](OCc2cn([C@H]3CC(O)[C@@H](CO)O3)c3nc(N)[nH]c(=O)c23)C(C)(C)C)c([N+](=O)[O-])cc1C#CCCC(C)=O.COc1cc([C@@H](OCc2cn([C@H]3CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3nc(N)[nH]c(=O)c23)C(C)(C)C)c([N+](=O)[O-])cc1C#CCN
• InChI: InChI=1S/C30H37N5O9.C27H37N6O17P3/c1-16(37)8-6-7-9-17-10-20(35(40)41)19(11-22(17)42-5)26(30(2,3)4)43-15-18-13-34(24-12-21(38)23(14-36)44-24)27-25(18)28(39)33-29(31)32-27;1-27(2,3)23(16-9-19(45-4)14(6-5-7-28)8-17(16)33(36)37)46-12-15-11-32(24-22(15)25(35)31-26(29)30-24)21-10-18(34)20(48-21)13-47-52(41,42)50-53(43,44)49-51(38,39)40/h10-11,13,21,23-24,26,36,38H,6,8,12,14-15H2,1-5H3,(H3,31,32,33,39);8-9,11,18,20-21,23,34H,7,10,12-13,28H2,1-4H3,(H,41,42)(H,43,44)(H2,38,39,40)(H3,29,30,31,35)/t21?,23-,24-,26-;18?,20-,21-,23-/m11/s1
• InChIKey: ZYHJOPSCNIDPSJ-JSTCKXJUSA-N
• XLogP: 4.72
• TPSA: 558.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.19
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of [[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 162253514) is [[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for [[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for [[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is COc1cc([C@@H](OCc2cn([C@H]3CC(O)[C@@H](CO)O3)c3nc(N)[nH]c(=O)c23)C(C)(C)C)c([N+](=O)[O-])cc1C#CCCC(C)=O.COc1cc([C@@H](OCc2cn([C@H]3CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3nc(N)[nH]c(=O)c23)C(C)(C)C)c([N+](=O)[O-])cc1C#CCN.

What is the InChIKey of [[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is ZYHJOPSCNIDPSJ-JSTCKXJUSA-N. The full InChI is InChI=1S/C30H37N5O9.C27H37N6O17P3/c1-16(37)8-6-7-9-17-10-20(35(40)41)19(11-22(17)42-5)26(30(2,3)4)43-15-18-13-34(24-12-21(38)23(14-36)44-24)27-25(18)28(39)33-29(31)32-27;1-27(2,3)23(16-9-19(45-4)14(6-5-7-28)8-17(16)33(36)37)46-12-15-11-32(24-22(15)25(35)31-26(29)30-24)21-10-18(34)20(48-21)13-47-52(41,42)50-53(43,44)49-51(38,39)40/h10-11,13,21,23-24,26,36,38H,6,8,12,14-15H2,1-5H3,(H3,31,32,33,39);8-9,11,18,20-21,23,34H,7,10,12-13,28H2,1-4H3,(H,41,42)(H,43,44)(H2,38,39,40)(H3,29,30,31,35)/t21?,23-,24-,26-;18?,20-,21-,23-/m11/s1.

What are the key properties of [[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

[[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 1422.19 g/mol, XLogP of 4.72, 24 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162253514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).