[[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C57H62N7O16P3-2 — CID 159718944

About [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 159718944) has the molecular formula C57H62N7O16P3-2 and a molecular weight of 1194.08 g/mol. Its IUPAC name is [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 159718944
• Molecular Formula: C57H62N7O16P3-2
• Molecular Weight: 1194.08 g/mol
• Exact Mass: 1193.35
• IUPAC Name: [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• SMILES: C=CCOC1C[C@H](n2cc(C#CCNC(=O)OCC(=C)CCCC(=O)c3ccc(C)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c3)c3c(N)ncnc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O
• InChI: InChI=1S/C57H64N7O16P3/c1-4-25-74-46-29-48(77-47(46)32-76-82(70,71)80-83(72,73)79-81(67,68)69)64-30-39(49-55(58)60-33-61-56(49)64)12-6-20-59-57(66)75-31-34(2)11-5-17-45(65)36-19-18-35(3)42(26-36)50-43-27-37-13-7-21-62-23-9-15-40(51(37)62)53(43)78-54-41-16-10-24-63-22-8-14-38(52(41)63)28-44(50)54/h4,18-19,26-28,30,33,46-48H,1-2,5,7-11,13-17,20-25,29,31-32H2,3H3,(H6-,58,59,60,61,66,67,68,69,70,71,72,73)/p-2/t46?,47-,48-/m1/s1
• InChIKey: MZUAHSIRSDAPFM-DRVGSLKMSA-L
• XLogP: 4.75
• TPSA: 314.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1194.08
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 159718944) is [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is C=CCOC1C[C@H](n2cc(C#CCNC(=O)OCC(=C)CCCC(=O)c3ccc(C)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c3)c3c(N)ncnc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O.

What is the InChIKey of [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is MZUAHSIRSDAPFM-DRVGSLKMSA-L. The full InChI is InChI=1S/C57H64N7O16P3/c1-4-25-74-46-29-48(77-47(46)32-76-82(70,71)80-83(72,73)79-81(67,68)69)64-30-39(49-55(58)60-33-61-56(49)64)12-6-20-59-57(66)75-31-34(2)11-5-17-45(65)36-19-18-35(3)42(26-36)50-43-27-37-13-7-21-62-23-9-15-40(51(37)62)53(43)78-54-41-16-10-24-63-22-8-14-38(52(41)63)28-44(50)54/h4,18-19,26-28,30,33,46-48H,1-2,5,7-11,13-17,20-25,29,31-32H2,3H3,(H6-,58,59,60,61,66,67,68,69,70,71,72,73)/p-2/t46?,47-,48-/m1/s1.

What are the key properties of [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

[[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 1194.08 g/mol, XLogP of 4.75, 20 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(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)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 159718944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).