4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C42H36N7O20P3 — CID 159687178

IUPAC4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESC[C@H](Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)c1ccc(C#CCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C42H36N7O20P3/c1-21(47-39-38-40(45-19-44-39)48(20-46-38)36-17-32(52)35(67-36)18-65-71(61,62)69-72(63,64)68-70(58,59)60)26-8-4-22(13-31(26)49(56)57)3-2-12-43-41(53)23-5-9-27(42(54)55)30(14-23)37-28-10-6-24(50)15-33(28)66-34-16-25(51)7-11-29(34)37/h4-11,13-16,19-21,32,35-36,50,52H,12,17-18H2,1H3,(H,43,53)(H,54,55)(H,61,62)(H,63,64)(H,44,45,47)(H2,58,59,60)/t21-,32?,35+,36+/m0/s1
InChIKeyWMKKIEAEEJTMBI-OVWRJUMQSA-N
MW1051.70 g/mol
LogP4.96
Rot. Bonds16

About 4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 159687178) has the molecular formula C42H36N7O20P3 and a molecular weight of 1051.70 g/mol. Its IUPAC name is 4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID159687178
Molecular FormulaC42H36N7O20P3
Molecular Weight1051.70 g/mol
Exact Mass1051.12
IUPAC Name4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESC[C@H](Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)c1ccc(C#CCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C42H36N7O20P3/c1-21(47-39-38-40(45-19-44-39)48(20-46-38)36-17-32(52)35(67-36)18-65-71(61,62)69-72(63,64)68-70(58,59)60)26-8-4-22(13-31(26)49(56)57)3-2-12-43-41(53)23-5-9-27(42(54)55)30(14-23)37-28-10-6-24(50)15-33(28)66-34-16-25(51)7-11-29(34)37/h4-11,13-16,19-21,32,35-36,50,52H,12,17-18H2,1H3,(H,43,53)(H,54,55)(H,61,62)(H,63,64)(H,44,45,47)(H2,58,59,60)/t21-,32?,35+,36+/m0/s1
InChIKeyWMKKIEAEEJTMBI-OVWRJUMQSA-N
XLogP4.96
TPSA404.89 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.70
LogP ≤ 54.96
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-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 159687178) is 4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-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-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is C[C@H](Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)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-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is WMKKIEAEEJTMBI-OVWRJUMQSA-N. The full InChI is InChI=1S/C42H36N7O20P3/c1-21(47-39-38-40(45-19-44-39)48(20-46-38)36-17-32(52)35(67-36)18-65-71(61,62)69-72(63,64)68-70(58,59)60)26-8-4-22(13-31(26)49(56)57)3-2-12-43-41(53)23-5-9-27(42(54)55)30(14-23)37-28-10-6-24(50)15-33(28)66-34-16-25(51)7-11-29(34)37/h4-11,13-16,19-21,32,35-36,50,52H,12,17-18H2,1H3,(H,43,53)(H,54,55)(H,61,62)(H,63,64)(H,44,45,47)(H2,58,59,60)/t21-,32?,35+,36+/m0/s1.
What are the key properties of 4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1051.70 g/mol, XLogP of 4.96, 16 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-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 159687178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).