4-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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

C58H66FN10O21P3S3 — CID 159634924

IUPAC4-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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)N=c2cc3c(cc21)=C(c1cc(C(=O)CCCSSCOCCCC(=O)NCC#Cc2cn([C@H]4CC(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=C2CS(=O)(=O)O
InChIInChI=1S/C58H66FN10O21P3S3/c1-7-32-25-56(2,3)65-42-22-45-40(20-37(32)42)52(41-21-38-35(29-96(81,82)83)26-57(4,5)66-43(38)23-46(41)86-45)39-19-33(14-15-36(39)55(72)73)44(70)12-10-18-94-95-31-84-17-9-13-49(71)62-16-8-11-34-27-69(54-51(34)53(60)63-30-64-54)50-24-47(88-58(6,59)67-68-61)48(87-50)28-85-92(77,78)90-93(79,80)89-91(74,75)76/h14-15,19-23,25-27,30,47-48,50,66H,7,9-10,12-13,16-18,24,28-29,31H2,1-6H3,(H,62,71)(H,72,73)(H,77,78)(H,79,80)(H2,60,63,64)(H2,74,75,76)(H,81,82,83)/t47?,48-,50-,58-/m1/s1
InChIKeySQSSMFCFUSELFF-FJOFRXHYSA-N
MW1447.34 g/mol
LogP8.98
Rot. Bonds29

About 4-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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 159634924) has the molecular formula C58H66FN10O21P3S3 and a molecular weight of 1447.34 g/mol. Its IUPAC name is 4-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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 CID159634924
Molecular FormulaC58H66FN10O21P3S3
Molecular Weight1447.34 g/mol
Exact Mass1446.28
IUPAC Name4-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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)N=c2cc3c(cc21)=C(c1cc(C(=O)CCCSSCOCCCC(=O)NCC#Cc2cn([C@H]4CC(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=C2CS(=O)(=O)O
InChIInChI=1S/C58H66FN10O21P3S3/c1-7-32-25-56(2,3)65-42-22-45-40(20-37(32)42)52(41-21-38-35(29-96(81,82)83)26-57(4,5)66-43(38)23-46(41)86-45)39-19-33(14-15-36(39)55(72)73)44(70)12-10-18-94-95-31-84-17-9-13-49(71)62-16-8-11-34-27-69(54-51(34)53(60)63-30-64-54)50-24-47(88-58(6,59)67-68-61)48(87-50)28-85-92(77,78)90-93(79,80)89-91(74,75)76/h14-15,19-23,25-27,30,47-48,50,66H,7,9-10,12-13,16-18,24,28-29,31H2,1-6H3,(H,62,71)(H,72,73)(H,77,78)(H,79,80)(H2,60,63,64)(H2,74,75,76)(H,81,82,83)/t47?,48-,50-,58-/m1/s1
InChIKeySQSSMFCFUSELFF-FJOFRXHYSA-N
XLogP8.98
TPSA464.46 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001447.34
LogP ≤ 58.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

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-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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 159634924) is 4-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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)N=c2cc3c(cc21)=C(c1cc(C(=O)CCCSSCOCCCC(=O)NCC#Cc2cn([C@H]4CC(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=C2CS(=O)(=O)O.
What is the InChIKey of 4-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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 SQSSMFCFUSELFF-FJOFRXHYSA-N. The full InChI is InChI=1S/C58H66FN10O21P3S3/c1-7-32-25-56(2,3)65-42-22-45-40(20-37(32)42)52(41-21-38-35(29-96(81,82)83)26-57(4,5)66-43(38)23-46(41)86-45)39-19-33(14-15-36(39)55(72)73)44(70)12-10-18-94-95-31-84-17-9-13-49(71)62-16-8-11-34-27-69(54-51(34)53(60)63-30-64-54)50-24-47(88-58(6,59)67-68-61)48(87-50)28-85-92(77,78)90-93(79,80)89-91(74,75)76/h14-15,19-23,25-27,30,47-48,50,66H,7,9-10,12-13,16-18,24,28-29,31H2,1-6H3,(H,62,71)(H,72,73)(H,77,78)(H,79,80)(H2,60,63,64)(H2,74,75,76)(H,81,82,83)/t47?,48-,50-,58-/m1/s1.
What are the key properties of 4-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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 1447.34 g/mol, XLogP of 8.98, 29 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[3-[4-amino-7-[(2R,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]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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 159634924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).