4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid

C58H67FN11O18P3S2 — CID 161231875

IUPAC4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
SMILESCCC1=CC(C)(C)Nc2cc3c(cc21)C(c1cc(C(=O)NCCSSCOCCCC(=O)NCC#Cc2cn([C@H]4C[C@@H](O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4ncnc(N)c24)ccc1C(=O)O)=c1cc2c(cc1O3)=NC(C)(C)C=C2CC
InChIInChI=1S/C58H67FN11O18P3S2/c1-8-32-26-56(3,4)66-42-23-44-40(21-37(32)42)51(41-22-38-33(9-2)27-57(5,6)67-43(38)24-45(41)84-44)39-20-34(14-15-36(39)55(73)74)54(72)63-17-19-92-93-31-82-18-11-13-48(71)62-16-10-12-35-28-70(53-50(35)52(60)64-30-65-53)49-25-46(86-58(7,59)68-69-61)47(85-49)29-83-90(78,79)88-91(80,81)87-89(75,76)77/h14-15,20-24,26-28,30,46-47,49,66H,8-9,11,13,16-19,25,29,31H2,1-7H3,(H,62,71)(H,63,72)(H,73,74)(H,78,79)(H,80,81)(H2,60,64,65)(H2,75,76,77)/t46-,47-,49-,58-/m1/s1
InChIKeyHYQFLFCBTFIVQR-LOFIPSJSSA-N
MW1382.29 g/mol
LogP9.27
Rot. Bonds27

About 4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid

4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid (PubChem CID 161231875) has the molecular formula C58H67FN11O18P3S2 and a molecular weight of 1382.29 g/mol. Its IUPAC name is 4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
PubChem CID161231875
Molecular FormulaC58H67FN11O18P3S2
Molecular Weight1382.29 g/mol
Exact Mass1381.33
IUPAC Name4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
SMILESCCC1=CC(C)(C)Nc2cc3c(cc21)C(c1cc(C(=O)NCCSSCOCCCC(=O)NCC#Cc2cn([C@H]4C[C@@H](O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4ncnc(N)c24)ccc1C(=O)O)=c1cc2c(cc1O3)=NC(C)(C)C=C2CC
InChIInChI=1S/C58H67FN11O18P3S2/c1-8-32-26-56(3,4)66-42-23-44-40(21-37(32)42)51(41-22-38-33(9-2)27-57(5,6)67-43(38)24-45(41)84-44)39-20-34(14-15-36(39)55(73)74)54(72)63-17-19-92-93-31-82-18-11-13-48(71)62-16-10-12-35-28-70(53-50(35)52(60)64-30-65-53)49-25-46(86-58(7,59)68-69-61)47(85-49)29-83-90(78,79)88-91(80,81)87-89(75,76)77/h14-15,20-24,26-28,30,46-47,49,66H,8-9,11,13,16-19,25,29,31H2,1-7H3,(H,62,71)(H,63,72)(H,73,74)(H,78,79)(H,80,81)(H2,60,64,65)(H2,75,76,77)/t46-,47-,49-,58-/m1/s1
InChIKeyHYQFLFCBTFIVQR-LOFIPSJSSA-N
XLogP9.27
TPSA422.12 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001382.29
LogP ≤ 59.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
The IUPAC name of 4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid (CID 161231875) is 4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid.
What is the SMILES notation for 4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
The canonical SMILES for 4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid is CCC1=CC(C)(C)Nc2cc3c(cc21)C(c1cc(C(=O)NCCSSCOCCCC(=O)NCC#Cc2cn([C@H]4C[C@@H](O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4ncnc(N)c24)ccc1C(=O)O)=c1cc2c(cc1O3)=NC(C)(C)C=C2CC.
What is the InChIKey of 4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
The InChIKey is HYQFLFCBTFIVQR-LOFIPSJSSA-N. The full InChI is InChI=1S/C58H67FN11O18P3S2/c1-8-32-26-56(3,4)66-42-23-44-40(21-37(32)42)51(41-22-38-33(9-2)27-57(5,6)67-43(38)24-45(41)84-44)39-20-34(14-15-36(39)55(73)74)54(72)63-17-19-92-93-31-82-18-11-13-48(71)62-16-10-12-35-28-70(53-50(35)52(60)64-30-65-53)49-25-46(86-58(7,59)68-69-61)47(85-49)29-83-90(78,79)88-91(80,81)87-89(75,76)77/h14-15,20-24,26-28,30,46-47,49,66H,8-9,11,13,16-19,25,29,31H2,1-7H3,(H,62,71)(H,63,72)(H,73,74)(H,78,79)(H,80,81)(H2,60,64,65)(H2,75,76,77)/t46-,47-,49-,58-/m1/s1.
What are the key properties of 4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid has a molecular weight of 1382.29 g/mol, XLogP of 9.27, 27 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid is sourced from PubChem (CID 161231875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).