4-[[4-[3-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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

C59H67N6O18P3 — CID 129074293

IUPAC4-[[4-[3-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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
SMILESC=CCO[C@@H]1C[C@H](n2cc(C#CCNC(=O)OCC(C)(C)CCNC(=O)c3ccc(C(=O)O)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCC8CCC4)CCCC=7CCC6)c3)c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C59H67N6O18P3/c1-4-24-77-45-28-47(80-46(45)30-79-85(73,74)83-86(75,76)82-84(70,71)72)65-29-38(50-54(60)63-32-64-55(50)65)16-9-22-62-58(69)78-31-59(2,3)21-23-61-56(66)37-19-20-39(57(67)68)42(27-37)51-43-25-35-14-5-10-33-12-7-17-40(48(33)35)52(43)81-53-41-18-8-13-34-11-6-15-36(49(34)41)26-44(51)53/h4,19-20,25-27,29,32-33,45-47H,1,5-8,10-15,17-18,21-24,28,30-31H2,2-3H3,(H,61,66)(H,62,69)(H,67,68)(H,73,74)(H,75,76)(H2,60,63,64)(H2,70,71,72)/t33?,45-,46-,47-/m1/s1
InChIKeyLIALMACVXGLSTB-WREACALCSA-N
MW1241.13 g/mol
LogP7.77
Rot. Bonds20

About 4-[[4-[3-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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 129074293) has the molecular formula C59H67N6O18P3 and a molecular weight of 1241.13 g/mol. Its IUPAC name is 4-[[4-[3-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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 CID129074293
Molecular FormulaC59H67N6O18P3
Molecular Weight1241.13 g/mol
Exact Mass1240.37
IUPAC Name4-[[4-[3-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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
SMILESC=CCO[C@@H]1C[C@H](n2cc(C#CCNC(=O)OCC(C)(C)CCNC(=O)c3ccc(C(=O)O)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCC8CCC4)CCCC=7CCC6)c3)c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C59H67N6O18P3/c1-4-24-77-45-28-47(80-46(45)30-79-85(73,74)83-86(75,76)82-84(70,71)72)65-29-38(50-54(60)63-32-64-55(50)65)16-9-22-62-58(69)78-31-59(2,3)21-23-61-56(66)37-19-20-39(57(67)68)42(27-37)51-43-25-35-14-5-10-33-12-7-17-40(48(33)35)52(43)81-53-41-18-8-13-34-11-6-15-36(49(34)41)26-44(51)53/h4,19-20,25-27,29,32-33,45-47H,1,5-8,10-15,17-18,21-24,28,30-31H2,2-3H3,(H,61,66)(H,62,69)(H,67,68)(H,73,74)(H,75,76)(H2,60,63,64)(H2,70,71,72)/t33?,45-,46-,47-/m1/s1
InChIKeyLIALMACVXGLSTB-WREACALCSA-N
XLogP7.77
TPSA348.97 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.13
LogP ≤ 57.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[3-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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 129074293) is 4-[[4-[3-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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 C=CCO[C@@H]1C[C@H](n2cc(C#CCNC(=O)OCC(C)(C)CCNC(=O)c3ccc(C(=O)O)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCC8CCC4)CCCC=7CCC6)c3)c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 4-[[4-[3-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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 LIALMACVXGLSTB-WREACALCSA-N. The full InChI is InChI=1S/C59H67N6O18P3/c1-4-24-77-45-28-47(80-46(45)30-79-85(73,74)83-86(75,76)82-84(70,71)72)65-29-38(50-54(60)63-32-64-55(50)65)16-9-22-62-58(69)78-31-59(2,3)21-23-61-56(66)37-19-20-39(57(67)68)42(27-37)51-43-25-35-14-5-10-33-12-7-17-40(48(33)35)52(43)81-53-41-18-8-13-34-11-6-15-36(49(34)41)26-44(51)53/h4,19-20,25-27,29,32-33,45-47H,1,5-8,10-15,17-18,21-24,28,30-31H2,2-3H3,(H,61,66)(H,62,69)(H,67,68)(H,73,74)(H,75,76)(H2,60,63,64)(H2,70,71,72)/t33?,45-,46-,47-/m1/s1.
What are the key properties of 4-[[4-[3-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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 1241.13 g/mol, XLogP of 7.77, 20 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[4-amino-7-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]-3,3-dimethylbutyl]carbamoyl]-2-(3-oxaheptacyclo[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 129074293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).