[4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate

About [4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate

[4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate (PubChem CID 174139917) has the molecular formula C39H41N9O13P2S and a molecular weight of 937.82 g/mol. Its IUPAC name is [4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name	[4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate
PubChem CID	174139917
Molecular Formula	C39H41N9O13P2S
Molecular Weight	937.82 g/mol
Exact Mass	937.20
IUPAC Name	[4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate
SMILES	CO[C@H]1[C@H]2OP(=O)(O)OCC34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4O[P@](=O)(SCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(C)nc21
InChI	InChI=1S/C39H41N9O13P2S/c1-19-4-8-22(9-5-19)38(51)58-23-10-6-21(7-11-23)14-64-63(54)56-13-25-30(55-3)31(37(59-25)48-18-44-27-35(48)45-20(2)46-36(27)50)60-62(52,53)57-15-39-12-24(39)28(29(49)32(39)61-63)47-17-43-26-33(40)41-16-42-34(26)47/h4-11,16-18,24-25,28-32,37,49H,12-15H2,1-3H3,(H,52,53)(H2,40,41,42)(H,45,46,50)/t24-,25-,28-,29+,30-,31-,32+,37-,39?,63-/m1/s1
InChIKey	PDXFYNUEDBWSPT-ADAAFRRSSA-N
XLogP	4.17
TPSA	289.47 Å²
H-Bond Donors	4
H-Bond Acceptors	21
Rotatable Bonds	8
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.82
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'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,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate?

The IUPAC name of [4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate (CID 174139917) is [4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate.

What is the SMILES notation for [4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate?

The canonical SMILES for [4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate is CO[C@H]1[C@H]2OP(=O)(O)OCC34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4O[P@](=O)(SCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(C)nc21.

What is the InChIKey of [4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate?

The InChIKey is PDXFYNUEDBWSPT-ADAAFRRSSA-N. The full InChI is InChI=1S/C39H41N9O13P2S/c1-19-4-8-22(9-5-19)38(51)58-23-10-6-21(7-11-23)14-64-63(54)56-13-25-30(55-3)31(37(59-25)48-18-44-27-35(48)45-20(2)46-36(27)50)60-62(52,53)57-15-39-12-24(39)28(29(49)32(39)61-63)47-17-43-26-33(40)41-16-42-34(26)47/h4-11,16-18,24-25,28-32,37,49H,12-15H2,1-3H3,(H,52,53)(H2,40,41,42)(H,45,46,50)/t24-,25-,28-,29+,30-,31-,32+,37-,39?,63-/m1/s1.

What are the key properties of [4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate?

Where does this data come from?

All data for [4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 174139917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).