2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide

C56H68N21O24P4S-3 — CID 158763975

About 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide

2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide (PubChem CID 158763975) has the molecular formula C56H68N21O24P4S-3 and a molecular weight of 1575.25 g/mol. Its IUPAC name is 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide
• PubChem CID: 158763975
• Molecular Formula: C56H68N21O24P4S-3
• Molecular Weight: 1575.25 g/mol
• Exact Mass: 1574.34
• IUPAC Name: 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide
• SMILES: CC[C@H]1COP(=O)(OCCC#N)OC2[C@@H](COP([O-])(=S)OC[C@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)O1)O[C@@H](n1cnc3c(NC(=O)c4ccccc4)ncnc31)[C@H]2C.Nc1nc2c(ncn2[C@H]2COP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)C3OP(=O)([O-])OC[C@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C36H45N11O11P2S.C20H26N10O13P2/c1-5-24-15-53-59(50,52-13-9-12-37)58-29-22(4)35(47-20-41-27-30(39-18-40-31(27)47)43-33(48)23-10-7-6-8-11-23)57-25(29)16-54-60(51,61)55-17-26(56-24)46-19-42-28-32(46)44-36(45-34(28)49)38-14-21(2)3;21-15-11-16(24-5-23-15)30(7-25-11)19-13(32)14-9(42-19)3-39-44(34,35)40-4-10(41-8(1-31)2-38-45(36,37)43-14)29-6-26-12-17(29)27-20(22)28-18(12)33/h6-8,10-11,18-22,24-26,29,35H,5,9,13-17H2,1-4H3,(H,51,61)(H2,38,44,45,49)(H,39,40,43,48);5-10,13-14,19,31-32H,1-4H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/p-3/t22-,24-,25+,26+,29?,35+,59?,60?;8-,9+,10+,13-,14?,19+/m00/s1
• InChIKey: IPAHONNOXPZGOU-WRRHSFSMSA-K
• XLogP: 0.82
• TPSA: 612.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.25
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide?

The IUPAC name of 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide (CID 158763975) is 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide.

What is the SMILES notation for 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide?

The canonical SMILES for 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide is CC[C@H]1COP(=O)(OCCC#N)OC2[C@@H](COP([O-])(=S)OC[C@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)O1)O[C@@H](n1cnc3c(NC(=O)c4ccccc4)ncnc31)[C@H]2C.Nc1nc2c(ncn2[C@H]2COP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)C3OP(=O)([O-])OC[C@H](CO)O2)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide?

The InChIKey is IPAHONNOXPZGOU-WRRHSFSMSA-K. The full InChI is InChI=1S/C36H45N11O11P2S.C20H26N10O13P2/c1-5-24-15-53-59(50,52-13-9-12-37)58-29-22(4)35(47-20-41-27-30(39-18-40-31(27)47)43-33(48)23-10-7-6-8-11-23)57-25(29)16-54-60(51,61)55-17-26(56-24)46-19-42-28-32(46)44-36(45-34(28)49)38-14-21(2)3;21-15-11-16(24-5-23-15)30(7-25-11)19-13(32)14-9(42-19)3-39-44(34,35)40-4-10(41-8(1-31)2-38-45(36,37)43-14)29-6-26-12-17(29)27-20(22)28-18(12)33/h6-8,10-11,18-22,24-26,29,35H,5,9,13-17H2,1-4H3,(H,51,61)(H2,38,44,45,49)(H,39,40,43,48);5-10,13-14,19,31-32H,1-4H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/p-3/t22-,24-,25+,26+,29?,35+,59?,60?;8-,9+,10+,13-,14?,19+/m00/s1.

What are the key properties of 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide?

2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide has a molecular weight of 1575.25 g/mol, XLogP of 0.82, 14 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158763975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).