4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

C63H69N11O20P3+ — CID 58108344

IUPAC4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
SMILES[N-]=[N+]=NC(COc1cccc(C(=O)NCCCC(=O)c2ccc(C(=O)O)c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c2)c1)OCCOCC(=O)NCC#Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12
InChIInChI=1S/C63H68N11O20P3/c64-60-54-41(32-74(61(54)69-36-68-60)53-19-17-43(91-53)33-90-96(83,84)94-97(85,86)93-95(80,81)82)9-2-20-66-51(76)34-87-26-27-88-52(70-71-65)35-89-42-12-1-8-40(28-42)62(77)67-21-3-15-50(75)37-16-18-44(63(78)79)47(29-37)55-48-30-38-10-4-22-72-24-6-13-45(56(38)72)58(48)92-59-46-14-7-25-73-23-5-11-39(57(46)73)31-49(55)59/h1,8,12,16,18,28-32,36,43,52-53H,3-7,10-11,13-15,17,19-27,33-35H2,(H8-,64,66,67,68,69,76,77,78,79,80,81,82,83,84,85,86)/p+1/t43-,52?,53+/m0/s1
InChIKeyLDDYBKKBHDNDLF-VENKICQISA-O
MW1393.22 g/mol
LogP5.78
Rot. Bonds27

About 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (PubChem CID 58108344) has the molecular formula C63H69N11O20P3+ and a molecular weight of 1393.22 g/mol. Its IUPAC name is 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
PubChem CID58108344
Molecular FormulaC63H69N11O20P3+
Molecular Weight1393.22 g/mol
Exact Mass1392.39
IUPAC Name4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
SMILES[N-]=[N+]=NC(COc1cccc(C(=O)NCCCC(=O)c2ccc(C(=O)O)c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c2)c1)OCCOCC(=O)NCC#Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12
InChIInChI=1S/C63H68N11O20P3/c64-60-54-41(32-74(61(54)69-36-68-60)53-19-17-43(91-53)33-90-96(83,84)94-97(85,86)93-95(80,81)82)9-2-20-66-51(76)34-87-26-27-88-52(70-71-65)35-89-42-12-1-8-40(28-42)62(77)67-21-3-15-50(75)37-16-18-44(63(78)79)47(29-37)55-48-30-38-10-4-22-72-24-6-13-45(56(38)72)58(48)92-59-46-14-7-25-73-23-5-11-39(57(46)73)31-49(55)59/h1,8,12,16,18,28-32,36,43,52-53H,3-7,10-11,13-15,17,19-27,33-35H2,(H8-,64,66,67,68,69,76,77,78,79,80,81,82,83,84,85,86)/p+1/t43-,52?,53+/m0/s1
InChIKeyLDDYBKKBHDNDLF-VENKICQISA-O
XLogP5.78
TPSA430.28 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001393.22
LogP ≤ 55.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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'}

Analyze 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
The IUPAC name of 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (CID 58108344) is 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.
What is the SMILES notation for 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
The canonical SMILES for 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is [N-]=[N+]=NC(COc1cccc(C(=O)NCCCC(=O)c2ccc(C(=O)O)c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c2)c1)OCCOCC(=O)NCC#Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12.
What is the InChIKey of 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
The InChIKey is LDDYBKKBHDNDLF-VENKICQISA-O. The full InChI is InChI=1S/C63H68N11O20P3/c64-60-54-41(32-74(61(54)69-36-68-60)53-19-17-43(91-53)33-90-96(83,84)94-97(85,86)93-95(80,81)82)9-2-20-66-51(76)34-87-26-27-88-52(70-71-65)35-89-42-12-1-8-40(28-42)62(77)67-21-3-15-50(75)37-16-18-44(63(78)79)47(29-37)55-48-30-38-10-4-22-72-24-6-13-45(56(38)72)58(48)92-59-46-14-7-25-73-23-5-11-39(57(46)73)31-49(55)59/h1,8,12,16,18,28-32,36,43,52-53H,3-7,10-11,13-15,17,19-27,33-35H2,(H8-,64,66,67,68,69,76,77,78,79,80,81,82,83,84,85,86)/p+1/t43-,52?,53+/m0/s1.
What are the key properties of 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid has a molecular weight of 1393.22 g/mol, XLogP of 5.78, 27 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is sourced from PubChem (CID 58108344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).