[4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate

C47H44N5O21P3 — CID 158060795

IUPAC[4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate
SMILESCC(C)[C@H](OCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1ccc(C#CCCC(=O)c2ccc(OC=O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C47H44N5O21P3/c1-25(2)45(67-21-28-20-51(47-43(28)46(48)49-23-50-47)42-19-37(57)41(71-42)22-69-75(63,64)73-76(65,66)72-74(60,61)62)31-11-7-26(15-35(31)52(58)59)5-3-4-6-36(56)27-8-14-38(68-24-53)34(16-27)44-32-12-9-29(54)17-39(32)70-40-18-30(55)10-13-33(40)44/h7-18,20,23-25,37,41-42,45,54,57H,4,6,19,21-22H2,1-2H3,(H,63,64)(H,65,66)(H2,48,49,50)(H2,60,61,62)/t37?,41-,42-,45+/m1/s1
InChIKeyUFBARNNVYNXDSW-OFZPFEKASA-N
MW1107.80 g/mol
LogP6.96
Rot. Bonds20

About [4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate

[4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate (PubChem CID 158060795) has the molecular formula C47H44N5O21P3 and a molecular weight of 1107.80 g/mol. Its IUPAC name is [4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate.

Molecular Properties

Compound Name[4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate
PubChem CID158060795
Molecular FormulaC47H44N5O21P3
Molecular Weight1107.80 g/mol
Exact Mass1107.17
IUPAC Name[4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate
SMILESCC(C)[C@H](OCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1ccc(C#CCCC(=O)c2ccc(OC=O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C47H44N5O21P3/c1-25(2)45(67-21-28-20-51(47-43(28)46(48)49-23-50-47)42-19-37(57)41(71-42)22-69-75(63,64)73-76(65,66)72-74(60,61)62)31-11-7-26(15-35(31)52(58)59)5-3-4-6-36(56)27-8-14-38(68-24-53)34(16-27)44-32-12-9-29(54)17-39(32)70-40-18-30(55)10-13-33(40)44/h7-18,20,23-25,37,41-42,45,54,57H,4,6,19,21-22H2,1-2H3,(H,63,64)(H,65,66)(H2,48,49,50)(H2,60,61,62)/t37?,41-,42-,45+/m1/s1
InChIKeyUFBARNNVYNXDSW-OFZPFEKASA-N
XLogP6.96
TPSA392.19 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001107.80
LogP ≤ 56.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

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-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?
The IUPAC name of [4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate (CID 158060795) is [4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]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-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?
The canonical SMILES for [4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate is CC(C)[C@H](OCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(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-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?
The InChIKey is UFBARNNVYNXDSW-OFZPFEKASA-N. The full InChI is InChI=1S/C47H44N5O21P3/c1-25(2)45(67-21-28-20-51(47-43(28)46(48)49-23-50-47)42-19-37(57)41(71-42)22-69-75(63,64)73-76(65,66)72-74(60,61)62)31-11-7-26(15-35(31)52(58)59)5-3-4-6-36(56)27-8-14-38(68-24-53)34(16-27)44-32-12-9-29(54)17-39(32)70-40-18-30(55)10-13-33(40)44/h7-18,20,23-25,37,41-42,45,54,57H,4,6,19,21-22H2,1-2H3,(H,63,64)(H,65,66)(H2,48,49,50)(H2,60,61,62)/t37?,41-,42-,45+/m1/s1.
What are the key properties of [4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?
[4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate has a molecular weight of 1107.80 g/mol, XLogP of 6.96, 20 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate is sourced from PubChem (CID 158060795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).