[(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate

C39H52F2N10O13P2 — CID 174009212

About [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate

[(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate (PubChem CID 174009212) has the molecular formula C39H52F2N10O13P2 and a molecular weight of 968.85 g/mol. Its IUPAC name is [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate
• PubChem CID: 174009212
• Molecular Formula: C39H52F2N10O13P2
• Molecular Weight: 968.85 g/mol
• Exact Mass: 968.32
• IUPAC Name: [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate
• SMILES: CC1(C(=O)OCOP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(F)C3OP(=O)(OCOC(=O)C3(C)CCCCC3)OC[C@H]3C[C@@H](n4cnc5c(N)ncnc54)C(F)C3O2)CCCCC1
• InChI: InChI=1S/C39H52F2N10O13P2/c1-38(9-5-3-6-10-38)36(52)56-20-60-65(54)58-14-22-13-23(50-18-48-27-31(42)44-16-46-33(27)50)25(40)29(22)63-66(55,61-21-57-37(53)39(2)11-7-4-8-12-39)59-15-24-30(64-65)26(41)35(62-24)51-19-49-28-32(43)45-17-47-34(28)51/h16-19,22-26,29-30,35H,3-15,20-21H2,1-2H3,(H2,42,44,46)(H2,43,45,47)/t22-,23-,24-,25?,26?,29?,30?,35-,65?,66?/m1/s1
• InChIKey: XQNFBYSUKNQHNR-XVNAKMQHSA-N
• XLogP: 5.97
• TPSA: 290.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.85
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate?

The IUPAC name of [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate (CID 174009212) is [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate.

What is the SMILES notation for [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate?

The canonical SMILES for [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate is CC1(C(=O)OCOP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(F)C3OP(=O)(OCOC(=O)C3(C)CCCCC3)OC[C@H]3C[C@@H](n4cnc5c(N)ncnc54)C(F)C3O2)CCCCC1.

What is the InChIKey of [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate?

The InChIKey is XQNFBYSUKNQHNR-XVNAKMQHSA-N. The full InChI is InChI=1S/C39H52F2N10O13P2/c1-38(9-5-3-6-10-38)36(52)56-20-60-65(54)58-14-22-13-23(50-18-48-27-31(42)44-16-46-33(27)50)25(40)29(22)63-66(55,61-21-57-37(53)39(2)11-7-4-8-12-39)59-15-24-30(64-65)26(41)35(62-24)51-19-49-28-32(43)45-17-47-34(28)51/h16-19,22-26,29-30,35H,3-15,20-21H2,1-2H3,(H2,42,44,46)(H2,43,45,47)/t22-,23-,24-,25?,26?,29?,30?,35-,65?,66?/m1/s1.

What are the key properties of [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate?

[(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate has a molecular weight of 968.85 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 174009212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).