[[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

C107H142N16O38P6S7 — CID 159037679

About [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

[[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 159037679) has the molecular formula C107H142N16O38P6S7 and a molecular weight of 2670.70 g/mol. Its IUPAC name is [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 159037679
• Molecular Formula: C107H142N16O38P6S7
• Molecular Weight: 2670.70 g/mol
• Exact Mass: 2668.61
• IUPAC Name: [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: C=CCOC1CC(n2cc(C#CCN)c3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOC1CC(n2cc(C#CCNC(=O)CCSSCCNC(=O)CCCCC[N+]3=C(/C=C/C=C4/N(CC)c5ccc(S(=O)(=O)O)cc5C4(C)C)C(C)(C)c4cc(S(=O)(=O)[O-])ccc43)c3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCSSCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C53H69N8O20P3S4.C37H49N3O6S3.C17H24N5O12P3/c1-7-26-77-42-31-48(79-43(42)33-78-83(67,68)81-84(69,70)80-82(64,65)66)61-32-35(49-50(54)57-34-58-51(49)61)14-13-23-55-47(63)22-27-85-86-28-24-56-46(62)17-10-9-11-25-60-41-21-19-37(88(74,75)76)30-39(41)53(5,6)45(60)16-12-15-44-52(3,4)38-29-36(87(71,72)73)18-20-40(38)59(44)8-2;1-7-39-30-17-15-26(2)24-28(30)36(3,4)32(39)12-11-13-33-37(5,6)29-25-27(49(44,45)46)16-18-31(29)40(33)21-10-8-9-14-34(41)38-20-23-48-47-22-19-35(42)43;1-2-6-30-12-7-14(22-8-11(4-3-5-18)15-16(19)20-10-21-17(15)22)32-13(12)9-31-36(26,27)34-37(28,29)33-35(23,24)25/h7,12,15-16,18-21,29-30,32,34,42-43,48H,1,8-11,17,22-28,31,33H2,2-6H3,(H9-,54,55,56,57,58,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76);11-13,15-18,24-25H,7-10,14,19-23H2,1-6H3,(H2-,38,41,42,43,44,45,46);2,8,10,12-14H,1,5-7,9,18H2,(H,26,27)(H,28,29)(H2,19,20,21)(H2,23,24,25)
• InChIKey: JVQSVMDNMZMIKT-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 801.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 43
• Rotatable Bonds: 58
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2670.70
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 159037679) is [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is C=CCOC1CC(n2cc(C#CCN)c3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOC1CC(n2cc(C#CCNC(=O)CCSSCCNC(=O)CCCCC[N+]3=C(/C=C/C=C4/N(CC)c5ccc(S(=O)(=O)O)cc5C4(C)C)C(C)(C)c4cc(S(=O)(=O)[O-])ccc43)c3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCSSCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is JVQSVMDNMZMIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H69N8O20P3S4.C37H49N3O6S3.C17H24N5O12P3/c1-7-26-77-42-31-48(79-43(42)33-78-83(67,68)81-84(69,70)80-82(64,65)66)61-32-35(49-50(54)57-34-58-51(49)61)14-13-23-55-47(63)22-27-85-86-28-24-56-46(62)17-10-9-11-25-60-41-21-19-37(88(74,75)76)30-39(41)53(5,6)45(60)16-12-15-44-52(3,4)38-29-36(87(71,72)73)18-20-40(38)59(44)8-2;1-7-39-30-17-15-26(2)24-28(30)36(3,4)32(39)12-11-13-33-37(5,6)29-25-27(49(44,45)46)16-18-31(29)40(33)21-10-8-9-14-34(41)38-20-23-48-47-22-19-35(42)43;1-2-6-30-12-7-14(22-8-11(4-3-5-18)15-16(19)20-10-21-17(15)22)32-13(12)9-31-36(26,27)34-37(28,29)33-35(23,24)25/h7,12,15-16,18-21,29-30,32,34,42-43,48H,1,8-11,17,22-28,31,33H2,2-6H3,(H9-,54,55,56,57,58,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76);11-13,15-18,24-25H,7-10,14,19-23H2,1-6H3,(H2-,38,41,42,43,44,45,46);2,8,10,12-14H,1,5-7,9,18H2,(H,26,27)(H,28,29)(H2,19,20,21)(H2,23,24,25).

What are the key properties of [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

[[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 2670.70 g/mol, XLogP of 14.21, 58 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 159037679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).