[4-[5-[4-[(1S)-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

C48H45N4O21P3 — CID 59189529

IUPAC[4-[5-[4-[(1S)-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
SMILESCC(C)[C@H](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-]
InChIInChI=1S/C48H45N4O21P3/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/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)/t39-,43-,44-,47+/m1/s1
InChIKeyGACPDRGABGDFIZ-MDDDUGDASA-N
MW1106.82 g/mol
LogP7.57
Rot. Bonds20

About [4-[5-[4-[(1S)-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

[4-[5-[4-[(1S)-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 (PubChem CID 59189529) has the molecular formula C48H45N4O21P3 and a molecular weight of 1106.82 g/mol. Its IUPAC name is [4-[5-[4-[(1S)-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.

Molecular Properties

Compound Name[4-[5-[4-[(1S)-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
PubChem CID59189529
Molecular FormulaC48H45N4O21P3
Molecular Weight1106.82 g/mol
Exact Mass1106.18
IUPAC Name[4-[5-[4-[(1S)-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
SMILESCC(C)[C@H](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-]
InChIInChI=1S/C48H45N4O21P3/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/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)/t39-,43-,44-,47+/m1/s1
InChIKeyGACPDRGABGDFIZ-MDDDUGDASA-N
XLogP7.57
TPSA379.30 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001106.82
LogP ≤ 57.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[(1S)-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?
The IUPAC name of [4-[5-[4-[(1S)-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 (CID 59189529) is [4-[5-[4-[(1S)-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.
What is the SMILES notation for [4-[5-[4-[(1S)-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?
The canonical SMILES for [4-[5-[4-[(1S)-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 is CC(C)[C@H](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-].
What is the InChIKey of [4-[5-[4-[(1S)-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?
The InChIKey is GACPDRGABGDFIZ-MDDDUGDASA-N. The full InChI is InChI=1S/C48H45N4O21P3/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/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)/t39-,43-,44-,47+/m1/s1.
What are the key properties of [4-[5-[4-[(1S)-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?
[4-[5-[4-[(1S)-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 has a molecular weight of 1106.82 g/mol, XLogP of 7.57, 20 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[(1S)-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 is sourced from PubChem (CID 59189529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).