methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate

C38H45N9O18P2 — CID 172651708

About methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate

methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate (PubChem CID 172651708) has the molecular formula C38H45N9O18P2 and a molecular weight of 977.77 g/mol. Its IUPAC name is methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate
• PubChem CID: 172651708
• Molecular Formula: C38H45N9O18P2
• Molecular Weight: 977.77 g/mol
• Exact Mass: 977.24
• IUPAC Name: methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate
• SMILES: COC(=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/C38H45N9O18P2/c1-16-7-21-22(8-17(16)2)47-26(50)10-20(18-5-4-6-19(9-18)34(54)61-3)38(47)35(43-37(56)44-36(38)55)45(21)11-23(48)28(51)24(49)12-62-66(57,58)65-67(59,60)63-13-25-29(52)30(53)33(64-25)46-15-42-27-31(39)40-14-41-32(27)46/h4-9,14-15,20,23-26,28-30,33,48-53H,10-13H2,1-3H3,(H,57,58)(H,59,60)(H2,39,40,41)(H,44,55,56)/t20-,23-,24+,25+,26+,28-,29+,30+,33+,38-/m0/s1
• InChIKey: OHUJIYYQWBQXIL-WFJCCZFFSA-N
• XLogP: -1.02
• TPSA: 393.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.77
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate (CID 172651708) is methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate.

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

The canonical SMILES for methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate is COC(=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 methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate?

The InChIKey is OHUJIYYQWBQXIL-WFJCCZFFSA-N. The full InChI is InChI=1S/C38H45N9O18P2/c1-16-7-21-22(8-17(16)2)47-26(50)10-20(18-5-4-6-19(9-18)34(54)61-3)38(47)35(43-37(56)44-36(38)55)45(21)11-23(48)28(51)24(49)12-62-66(57,58)65-67(59,60)63-13-25-29(52)30(53)33(64-25)46-15-42-27-31(39)40-14-41-32(27)46/h4-9,14-15,20,23-26,28-30,33,48-53H,10-13H2,1-3H3,(H,57,58)(H,59,60)(H2,39,40,41)(H,44,55,56)/t20-,23-,24+,25+,26+,28-,29+,30+,33+,38-/m0/s1.

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

methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate has a molecular weight of 977.77 g/mol, XLogP of -1.02, 15 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1S,2S,4R)-12-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-4-hydroxy-8,9-dimethyl-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-2-yl]benzoate is sourced from PubChem (CID 172651708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).