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

C38H48F2N10O12P2S — CID 161447609

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

[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] decanoate (PubChem CID 161447609) has the molecular formula C38H48F2N10O12P2S and a molecular weight of 968.87 g/mol. Its IUPAC name is [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] decanoate.

Molecular Properties

• Compound Name: [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] decanoate
• PubChem CID: 161447609
• Molecular Formula: C38H48F2N10O12P2S
• Molecular Weight: 968.87 g/mol
• Exact Mass: 968.26
• IUPAC Name: [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] decanoate
• SMILES: CCCCCCCCCC(=O)Oc1ccc(CSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OCP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O2)[C@@H]3F)cc1
• InChI: InChI=1S/C38H48F2N10O12P2S/c1-2-3-4-5-6-7-8-9-25(51)59-22-12-10-21(11-13-22)16-65-64(55)58-15-24-30(27(40)36(61-24)49-18-45-28-32(41)43-17-44-33(28)49)56-20-63(53,54)57-14-23-26(39)31(62-64)37(60-23)50-19-46-29-34(50)47-38(42)48-35(29)52/h10-13,17-19,23-24,26-27,30-31,36-37H,2-9,14-16,20H2,1H3,(H,53,54)(H2,41,43,44)(H3,42,47,48,52)/t23-,24-,26-,27-,30-,31-,36-,37-,64?/m1/s1
• InChIKey: WACFAWCJAUPQMO-MVJQZRQLSA-N
• XLogP: 5.64
• TPSA: 295.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.87
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

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

The IUPAC name of [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] decanoate (CID 161447609) is [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] decanoate.

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

The canonical SMILES for [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(CSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OCP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O2)[C@@H]3F)cc1.

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

The InChIKey is WACFAWCJAUPQMO-MVJQZRQLSA-N. The full InChI is InChI=1S/C38H48F2N10O12P2S/c1-2-3-4-5-6-7-8-9-25(51)59-22-12-10-21(11-13-22)16-65-64(55)58-15-24-30(27(40)36(61-24)49-18-45-28-32(41)43-17-44-33(28)49)56-20-63(53,54)57-14-23-26(39)31(62-64)37(60-23)50-19-46-29-34(50)47-38(42)48-35(29)52/h10-13,17-19,23-24,26-27,30-31,36-37H,2-9,14-16,20H2,1H3,(H,53,54)(H2,41,43,44)(H3,42,47,48,52)/t23-,24-,26-,27-,30-,31-,36-,37-,64?/m1/s1.

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

[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] decanoate has a molecular weight of 968.87 g/mol, XLogP of 5.64, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] decanoate is sourced from PubChem (CID 161447609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).