[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate

C30H39F2N9O12P2S — CID 162391157

IUPAC[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate

SMILESCCCCCCCC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F

InChIInChI=1S/C30H39F2N9O12P2S/c1-2-3-4-5-6-7-18(42)48-15-56-55(46)50-9-17-23(20(32)29(52-17)40-12-38-21-25(33)34-10-35-26(21)40)47-14-54(44,45)49-8-16-19(31)24(53-55)30(51-16)41-13-39-22-27(41)36-11-37-28(22)43/h10-13,16-17,19-20,23-24,29-30H,2-9,14-15H2,1H3,(H,44,45)(H2,33,34,35)(H,36,37,43)/t16-,17-,19-,20-,23-,24-,29-,30-,55?/m1/s1

InChIKeyOBYPGBWWCALAQX-YEJMHMCQSA-N

MW849.70 g/mol

LogP3.68

Rot. Bonds11

About [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate

[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate (PubChem CID 162391157) has the molecular formula C30H39F2N9O12P2S and a molecular weight of 849.70 g/mol. Its IUPAC name is [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate.

Molecular Properties

Compound Name	[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate
PubChem CID	162391157
Molecular Formula	C30H39F2N9O12P2S
Molecular Weight	849.70 g/mol
Exact Mass	849.19
IUPAC Name	[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate
SMILES	CCCCCCCC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F
InChI	InChI=1S/C30H39F2N9O12P2S/c1-2-3-4-5-6-7-18(42)48-15-56-55(46)50-9-17-23(20(32)29(52-17)40-12-38-21-25(33)34-10-35-26(21)40)47-14-54(44,45)49-8-16-19(31)24(53-55)30(51-16)41-13-39-22-27(41)36-11-37-28(22)43/h10-13,16-17,19-20,23-24,29-30H,2-9,14-15H2,1H3,(H,44,45)(H2,33,34,35)(H,36,37,43)/t16-,17-,19-,20-,23-,24-,29-,30-,55?/m1/s1
InChIKey	OBYPGBWWCALAQX-YEJMHMCQSA-N
XLogP	3.68
TPSA	269.24 Å²
H-Bond Donors	3
H-Bond Acceptors	20
Rotatable Bonds	11
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.70
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate?

The IUPAC name of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate (CID 162391157) is [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate.

What is the SMILES notation for [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate?

The canonical SMILES for [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate is CCCCCCCC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F.

What is the InChIKey of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate?

The InChIKey is OBYPGBWWCALAQX-YEJMHMCQSA-N. The full InChI is InChI=1S/C30H39F2N9O12P2S/c1-2-3-4-5-6-7-18(42)48-15-56-55(46)50-9-17-23(20(32)29(52-17)40-12-38-21-25(33)34-10-35-26(21)40)47-14-54(44,45)49-8-16-19(31)24(53-55)30(51-16)41-13-39-22-27(41)36-11-37-28(22)43/h10-13,16-17,19-20,23-24,29-30H,2-9,14-15H2,1H3,(H,44,45)(H2,33,34,35)(H,36,37,43)/t16-,17-,19-,20-,23-,24-,29-,30-,55?/m1/s1.

What are the key properties of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate?

[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate has a molecular weight of 849.70 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate is sourced from PubChem (CID 162391157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).