4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid

C65H74N15O20P3 — CID 174151336

About 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid

4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid (PubChem CID 174151336) has the molecular formula C65H74N15O20P3 and a molecular weight of 1478.31 g/mol. Its IUPAC name is 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid
• PubChem CID: 174151336
• Molecular Formula: C65H74N15O20P3
• Molecular Weight: 1478.31 g/mol
• Exact Mass: 1477.44
• IUPAC Name: 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid
• SMILES: CCCCc1c2c(cc3c1=NCCC3)=C(c1cc(C(=O)NCCNC(=O)c3cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5CC(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)O)O5)c5ncnc(N)c45)c3)ccc1C(=O)O)c1cc3c4c(c1O2)CCCN4CCC3
• InChI: InChI=1S/C65H74N15O20P3/c1-3-4-15-45-57-38(11-6-20-70-57)28-48-56(49-29-39-13-8-23-79-24-9-16-46(58(39)79)60(49)98-59(45)48)47-30-41(17-18-44(47)65(84)85)64(83)72-22-21-71-63(82)40-10-5-14-43(27-40)94-35-53(76-78-68)93-26-25-92-34-52(81)69-19-7-12-42-32-80(62-55(42)61(66)73-36-74-62)54-31-50(95-37-75-77-67)51(97-54)33-96-102(88,89)100-103(90,91)99-101(2,86)87/h5,10,14,17-18,27-30,32,36,50-51,53-54H,3-4,6,8-9,11,13,15-16,19-26,31,33-35,37H2,1-2H3,(H,69,81)(H,71,82)(H,72,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,66,73,74)/t50?,51-,53?,54-/m1/s1
• InChIKey: WSJUWEVBUNTVKT-ZRELPFEWSA-N
• XLogP: 7.05
• TPSA: 489.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1478.31
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid?

The IUPAC name of 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid (CID 174151336) is 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid.

What is the SMILES notation for 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid?

The canonical SMILES for 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid is CCCCc1c2c(cc3c1=NCCC3)=C(c1cc(C(=O)NCCNC(=O)c3cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5CC(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)O)O5)c5ncnc(N)c45)c3)ccc1C(=O)O)c1cc3c4c(c1O2)CCCN4CCC3.

What is the InChIKey of 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid?

The InChIKey is WSJUWEVBUNTVKT-ZRELPFEWSA-N. The full InChI is InChI=1S/C65H74N15O20P3/c1-3-4-15-45-57-38(11-6-20-70-57)28-48-56(49-29-39-13-8-23-79-24-9-16-46(58(39)79)60(49)98-59(45)48)47-30-41(17-18-44(47)65(84)85)64(83)72-22-21-71-63(82)40-10-5-14-43(27-40)94-35-53(76-78-68)93-26-25-92-34-52(81)69-19-7-12-42-32-80(62-55(42)61(66)73-36-74-62)54-31-50(95-37-75-77-67)51(97-54)33-96-102(88,89)100-103(90,91)99-101(2,86)87/h5,10,14,17-18,27-30,32,36,50-51,53-54H,3-4,6,8-9,11,13,15-16,19-26,31,33-35,37H2,1-2H3,(H,69,81)(H,71,82)(H,72,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,66,73,74)/t50?,51-,53?,54-/m1/s1.

What are the key properties of 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid?

4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid has a molecular weight of 1478.31 g/mol, XLogP of 7.05, 32 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylcarbamoyl]-2-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)benzoic acid is sourced from PubChem (CID 174151336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).