4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C46H43N6O21P3 — CID 44595381

IUPAC4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)[C@H](OCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1ccc(C#CCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C46H43N6O21P3/c1-23(2)42(68-20-26-19-51(44-40(26)43(47)49-22-50-44)39-18-35(55)38(71-39)21-69-75(64,65)73-76(66,67)72-74(61,62)63)30-9-5-24(14-34(30)52(59)60)4-3-13-48-45(56)25-6-10-29(46(57)58)33(15-25)41-31-11-7-27(53)16-36(31)70-37-17-28(54)8-12-32(37)41/h5-12,14-17,19,22-23,35,38-39,42,53,55H,13,18,20-21H2,1-2H3,(H,48,56)(H,57,58)(H,64,65)(H,66,67)(H2,47,49,50)(H2,61,62,63)/t35-,38+,39+,42-/m0/s1
InChIKeyVPVMHDMOZAIRRZ-NXWLUBHWSA-N
MW1108.79 g/mol
LogP5.89
Rot. Bonds18

About 4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 44595381) has the molecular formula C46H43N6O21P3 and a molecular weight of 1108.79 g/mol. Its IUPAC name is 4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID44595381
Molecular FormulaC46H43N6O21P3
Molecular Weight1108.79 g/mol
Exact Mass1108.17
IUPAC Name4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)[C@H](OCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1ccc(C#CCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C46H43N6O21P3/c1-23(2)42(68-20-26-19-51(44-40(26)43(47)49-22-50-44)39-18-35(55)38(71-39)21-69-75(64,65)73-76(66,67)72-74(61,62)63)30-9-5-24(14-34(30)52(59)60)4-3-13-48-45(56)25-6-10-29(46(57)58)33(15-25)41-31-11-7-27(53)16-36(31)70-37-17-28(54)8-12-32(37)41/h5-12,14-17,19,22-23,35,38-39,42,53,55H,13,18,20-21H2,1-2H3,(H,48,56)(H,57,58)(H,64,65)(H,66,67)(H2,47,49,50)(H2,61,62,63)/t35-,38+,39+,42-/m0/s1
InChIKeyVPVMHDMOZAIRRZ-NXWLUBHWSA-N
XLogP5.89
TPSA415.22 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001108.79
LogP ≤ 55.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 44595381) is 4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid 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)c2ncnc(N)c12)c1ccc(C#CCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is VPVMHDMOZAIRRZ-NXWLUBHWSA-N. The full InChI is InChI=1S/C46H43N6O21P3/c1-23(2)42(68-20-26-19-51(44-40(26)43(47)49-22-50-44)39-18-35(55)38(71-39)21-69-75(64,65)73-76(66,67)72-74(61,62)63)30-9-5-24(14-34(30)52(59)60)4-3-13-48-45(56)25-6-10-29(46(57)58)33(15-25)41-31-11-7-27(53)16-36(31)70-37-17-28(54)8-12-32(37)41/h5-12,14-17,19,22-23,35,38-39,42,53,55H,13,18,20-21H2,1-2H3,(H,48,56)(H,57,58)(H,64,65)(H,66,67)(H2,47,49,50)(H2,61,62,63)/t35-,38+,39+,42-/m0/s1.
What are the key properties of 4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1108.79 g/mol, XLogP of 5.89, 18 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 44595381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).