[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate

C38H46N10O17P2 — CID 172651703

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate (PubChem CID 172651703) has the molecular formula C38H46N10O17P2 and a molecular weight of 976.79 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate
• PubChem CID: 172651703
• Molecular Formula: C38H46N10O17P2
• Molecular Weight: 976.79 g/mol
• Exact Mass: 976.25
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate
• SMILES: CNC(=O)c1cccc([C@@H]2C[C@@H](O)N3c4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)C4=NC(=O)NC(=O)[C@@]423)c1
• InChI: InChI=1S/C38H46N10O17P2/c1-16-7-21-22(8-17(16)2)48-26(51)10-20(18-5-4-6-19(9-18)33(55)40-3)38(48)35(44-37(57)45-36(38)56)46(21)11-23(49)28(52)24(50)12-62-66(58,59)65-67(60,61)63-13-25-29(53)30(54)34(64-25)47-15-43-27-31(39)41-14-42-32(27)47/h4-9,14-15,20,23-26,28-30,34,49-54H,10-13H2,1-3H3,(H,40,55)(H,58,59)(H,60,61)(H2,39,41,42)(H,45,56,57)/t20-,23-,24+,25+,26+,28-,29+,30+,34+,38-/m0/s1
• InChIKey: OFQIHTOYKCFYNP-CJJJTBNSSA-N
• XLogP: -1.44
• TPSA: 396.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.79
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate (CID 172651703) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate is CNC(=O)c1cccc([C@@H]2C[C@@H](O)N3c4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)C4=NC(=O)NC(=O)[C@@]423)c1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate?

The InChIKey is OFQIHTOYKCFYNP-CJJJTBNSSA-N. The full InChI is InChI=1S/C38H46N10O17P2/c1-16-7-21-22(8-17(16)2)48-26(51)10-20(18-5-4-6-19(9-18)33(55)40-3)38(48)35(44-37(57)45-36(38)56)46(21)11-23(49)28(52)24(50)12-62-66(58,59)65-67(60,61)63-13-25-29(53)30(54)34(64-25)47-15-43-27-31(39)41-14-42-32(27)47/h4-9,14-15,20,23-26,28-30,34,49-54H,10-13H2,1-3H3,(H,40,55)(H,58,59)(H,60,61)(H2,39,41,42)(H,45,56,57)/t20-,23-,24+,25+,26+,28-,29+,30+,34+,38-/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate has a molecular weight of 976.79 g/mol, XLogP of -1.44, 15 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate is sourced from PubChem (CID 172651703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).