[[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C95H106N13O52P9 — CID 157290209

About [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 157290209) has the molecular formula C95H106N13O52P9 and a molecular weight of 2540.70 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 157290209
• Molecular Formula: C95H106N13O52P9
• Molecular Weight: 2540.70 g/mol
• Exact Mass: 2539.37
• IUPAC Name: [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)C(OCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nccc(N)c12)c1cc(C#N)ccc1[N+](=O)[O-].CC(C)C(OCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nccc(N)c12)c1ccc(C#CCCC(=O)c2ccc(OC=O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)cc1[N+](=O)[O-].Cc1nc2c(c(COC(c3ccccc3[N+](=O)[O-])C(C)C)cn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
• InChI: InChI=1S/C48H45N4O21P3.C24H30N5O15P3.C23H31N4O16P3/c1-26(2)47(67-23-29-22-51(48-45(29)36(49)15-16-50-48)44-21-39(57)43(71-44)24-69-75(63,64)73-76(65,66)72-74(60,61)62)32-11-7-27(17-37(32)52(58)59)5-3-4-6-38(56)28-8-14-40(68-25-53)35(18-28)46-33-12-9-30(54)19-41(33)70-42-20-31(55)10-13-34(42)46;1-13(2)23(16-7-14(9-25)3-4-18(16)29(31)32)40-11-15-10-28(24-22(15)17(26)5-6-27-24)21-8-19(30)20(42-21)12-41-46(36,37)44-47(38,39)43-45(33,34)35;1-12(2)21(15-6-4-5-7-16(15)27(30)31)39-10-14-9-26(22-20(14)23(29)25-13(3)24-22)19-8-17(28)18(41-19)11-40-45(35,36)43-46(37,38)42-44(32,33)34/h7-20,22,25-26,39,43-44,47,54,57H,4,6,21,23-24H2,1-2H3,(H2,49,50)(H,63,64)(H,65,66)(H2,60,61,62);3-7,10,13,19-21,23,30H,8,11-12H2,1-2H3,(H2,26,27)(H,36,37)(H,38,39)(H2,33,34,35);4-7,9,12,17-19,21,28H,8,10-11H2,1-3H3,(H,35,36)(H,37,38)(H,24,25,29)(H2,32,33,34)/t39-,43-,44-,47?;19-,20-,21-,23?;17-,18-,19-,21?/m111/s1
• InChIKey: BASCRNOUGIAYTP-COGUDVITSA-N
• XLogP: 13.72
• TPSA: 980.91 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 49
• Rotatable Bonds: 48
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2540.70
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 157290209) is [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is CC(C)C(OCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nccc(N)c12)c1cc(C#N)ccc1[N+](=O)[O-].CC(C)C(OCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nccc(N)c12)c1ccc(C#CCCC(=O)c2ccc(OC=O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)cc1[N+](=O)[O-].Cc1nc2c(c(COC(c3ccccc3[N+](=O)[O-])C(C)C)cn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1.

What is the InChIKey of [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is BASCRNOUGIAYTP-COGUDVITSA-N. The full InChI is InChI=1S/C48H45N4O21P3.C24H30N5O15P3.C23H31N4O16P3/c1-26(2)47(67-23-29-22-51(48-45(29)36(49)15-16-50-48)44-21-39(57)43(71-44)24-69-75(63,64)73-76(65,66)72-74(60,61)62)32-11-7-27(17-37(32)52(58)59)5-3-4-6-38(56)28-8-14-40(68-25-53)35(18-28)46-33-12-9-30(54)19-41(33)70-42-20-31(55)10-13-34(42)46;1-13(2)23(16-7-14(9-25)3-4-18(16)29(31)32)40-11-15-10-28(24-22(15)17(26)5-6-27-24)21-8-19(30)20(42-21)12-41-46(36,37)44-47(38,39)43-45(33,34)35;1-12(2)21(15-6-4-5-7-16(15)27(30)31)39-10-14-9-26(22-20(14)23(29)25-13(3)24-22)19-8-17(28)18(41-19)11-40-45(35,36)43-46(37,38)42-44(32,33)34/h7-20,22,25-26,39,43-44,47,54,57H,4,6,21,23-24H2,1-2H3,(H2,49,50)(H,63,64)(H,65,66)(H2,60,61,62);3-7,10,13,19-21,23,30H,8,11-12H2,1-2H3,(H2,26,27)(H,36,37)(H,38,39)(H2,33,34,35);4-7,9,12,17-19,21,28H,8,10-11H2,1-3H3,(H,35,36)(H,37,38)(H,24,25,29)(H2,32,33,34)/t39-,43-,44-,47?;19-,20-,21-,23?;17-,18-,19-,21?/m111/s1.

What are the key properties of [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 2540.70 g/mol, XLogP of 13.72, 48 rotatable bonds, 19 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[4-amino-3-[[1-(5-cyano-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[4-[5-[4-[1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[2-methyl-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 157290209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).