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-(9,17-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

C59H68FN10O18P3S2 — CID 159374446

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-(9,17-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)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=C2CC
InChIInChI=1S/C59H68FN10O18P3S2/c1-8-33-27-57(3,4)66-43-24-46-41(22-38(33)43)53(42-23-39-34(9-2)28-58(5,6)67-44(39)25-47(42)84-46)40-21-35(16-17-37(40)56(73)74)45(71)14-12-20-92-93-32-82-19-11-15-50(72)63-18-10-13-36-29-70(55-52(36)54(61)64-31-65-55)51-26-48(86-59(7,60)68-69-62)49(85-51)30-83-90(78,79)88-91(80,81)87-89(75,76)77/h16-17,21-25,27-29,31,48-49,51,66H,8-9,11-12,14-15,18-20,26,30,32H2,1-7H3,(H,63,72)(H,73,74)(H,78,79)(H,80,81)(H2,61,64,65)(H2,75,76,77)/t48?,49-,51-,59-/m1/s1
InChIKeyMQOWJAFIUSPXHP-ZNIWINPNSA-N
MW1381.30 g/mol
LogP10.50
Rot. Bonds28

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-(9,17-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-[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-(9,17-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 159374446) has the molecular formula C59H68FN10O18P3S2 and a molecular weight of 1381.30 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-(9,17-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-[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-(9,17-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 CID159374446
Molecular FormulaC59H68FN10O18P3S2
Molecular Weight1381.30 g/mol
Exact Mass1380.34
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-(9,17-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)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=C2CC
InChIInChI=1S/C59H68FN10O18P3S2/c1-8-33-27-57(3,4)66-43-24-46-41(22-38(33)43)53(42-23-39-34(9-2)28-58(5,6)67-44(39)25-47(42)84-46)40-21-35(16-17-37(40)56(73)74)45(71)14-12-20-92-93-32-82-19-11-15-50(72)63-18-10-13-36-29-70(55-52(36)54(61)64-31-65-55)51-26-48(86-59(7,60)68-69-62)49(85-51)30-83-90(78,79)88-91(80,81)87-89(75,76)77/h16-17,21-25,27-29,31,48-49,51,66H,8-9,11-12,14-15,18-20,26,30,32H2,1-7H3,(H,63,72)(H,73,74)(H,78,79)(H,80,81)(H2,61,64,65)(H2,75,76,77)/t48?,49-,51-,59-/m1/s1
InChIKeyMQOWJAFIUSPXHP-ZNIWINPNSA-N
XLogP10.50
TPSA410.09 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001381.30
LogP ≤ 510.50
H-Bond Donors ≤ 58
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-[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-(9,17-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-[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-(9,17-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-[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-(9,17-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 159374446) 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-(9,17-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-[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-(9,17-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-[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-(9,17-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)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=C2CC.
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-(9,17-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 MQOWJAFIUSPXHP-ZNIWINPNSA-N. The full InChI is InChI=1S/C59H68FN10O18P3S2/c1-8-33-27-57(3,4)66-43-24-46-41(22-38(33)43)53(42-23-39-34(9-2)28-58(5,6)67-44(39)25-47(42)84-46)40-21-35(16-17-37(40)56(73)74)45(71)14-12-20-92-93-32-82-19-11-15-50(72)63-18-10-13-36-29-70(55-52(36)54(61)64-31-65-55)51-26-48(86-59(7,60)68-69-62)49(85-51)30-83-90(78,79)88-91(80,81)87-89(75,76)77/h16-17,21-25,27-29,31,48-49,51,66H,8-9,11-12,14-15,18-20,26,30,32H2,1-7H3,(H,63,72)(H,73,74)(H,78,79)(H,80,81)(H2,61,64,65)(H2,75,76,77)/t48?,49-,51-,59-/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-(9,17-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-[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-(9,17-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 1381.30 g/mol, XLogP of 10.50, 28 rotatable bonds, 8 hydrogen bond donors, and 22 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-(9,17-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 159374446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).