[4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate

About [4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate

[4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate (PubChem CID 167069238) has the molecular formula C41H46F2N10O14P2S and a molecular weight of 1034.89 g/mol. Its IUPAC name is [4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate.

Molecular Properties

Compound Name	[4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate
PubChem CID	167069238
Molecular Formula	C41H46F2N10O14P2S
Molecular Weight	1034.89 g/mol
Exact Mass	1034.24
IUPAC Name	[4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate
SMILES	CCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(CSP3(=O)CO[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](F)[C@H](OC)CO3)cc2)cc1
InChI	InChI=1S/C41H46F2N10O14P2S/c1-3-4-5-6-28(54)64-24-13-9-23(10-14-24)40(56)65-25-11-7-22(8-12-25)17-70-68(57)21-61-33-27(66-38(30(33)43)52-19-48-31-34(44)46-18-47-35(31)52)16-63-69(58,59)67-39(29(42)26(60-2)15-62-68)53-20-49-32-36(53)50-41(45)51-37(32)55/h7-14,18-20,26-27,29-30,33,38-39H,3-6,15-17,21H2,1-2H3,(H,58,59)(H2,44,46,47)(H3,45,50,51,55)/t26-,27-,29-,30-,33-,38-,39-,68?/m1/s1
InChIKey	ROUBWMGCITYUQO-MFKSZYTBSA-N
XLogP	5.55
TPSA	321.56 Å²
H-Bond Donors	4
H-Bond Acceptors	23
Rotatable Bonds	13
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.89
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate?

The IUPAC name of [4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate (CID 167069238) is [4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate.

What is the SMILES notation for [4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate?

The canonical SMILES for [4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate is CCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(CSP3(=O)CO[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](F)[C@H](OC)CO3)cc2)cc1.

What is the InChIKey of [4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate?

The InChIKey is ROUBWMGCITYUQO-MFKSZYTBSA-N. The full InChI is InChI=1S/C41H46F2N10O14P2S/c1-3-4-5-6-28(54)64-24-13-9-23(10-14-24)40(56)65-25-11-7-22(8-12-25)17-70-68(57)21-61-33-27(66-38(30(33)43)52-19-48-31-34(44)46-18-47-35(31)52)16-63-69(58,59)67-39(29(42)26(60-2)15-62-68)53-20-49-32-36(53)50-41(45)51-37(32)55/h7-14,18-20,26-27,29-30,33,38-39H,3-6,15-17,21H2,1-2H3,(H,58,59)(H2,44,46,47)(H3,45,50,51,55)/t26-,27-,29-,30-,33-,38-,39-,68?/m1/s1.

What are the key properties of [4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate?

Where does this data come from?

All data for [4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate is sourced from PubChem (CID 167069238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).