[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] butanoate

C32H36F2N10O12P2S — CID 157056918

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] butanoate

[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] butanoate (PubChem CID 157056918) has the molecular formula C32H36F2N10O12P2S and a molecular weight of 884.71 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] butanoate.

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] butanoate
• PubChem CID: 157056918
• Molecular Formula: C32H36F2N10O12P2S
• Molecular Weight: 884.71 g/mol
• Exact Mass: 884.17
• 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] butanoate
• SMILES: CCCC(=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/C32H36F2N10O12P2S/c1-2-3-19(45)53-16-6-4-15(5-7-16)10-59-58(49)52-9-18-24(21(34)30(55-18)43-12-39-22-26(35)37-11-38-27(22)43)50-14-57(47,48)51-8-17-20(33)25(56-58)31(54-17)44-13-40-23-28(44)41-32(36)42-29(23)46/h4-7,11-13,17-18,20-21,24-25,30-31H,2-3,8-10,14H2,1H3,(H,47,48)(H2,35,37,38)(H3,36,41,42,46)/t17-,18-,20-,21-,24-,25-,30-,31-,58?/m1/s1
• InChIKey: AAWCOJWRVXAKDJ-ANMJDDEHSA-N
• XLogP: 3.30
• TPSA: 295.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.71
LogP ≤ 5	3.30
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'}

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] butanoate?

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] butanoate (CID 157056918) 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] butanoate.

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] butanoate?

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] butanoate is CCCC(=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] butanoate?

The InChIKey is AAWCOJWRVXAKDJ-ANMJDDEHSA-N. The full InChI is InChI=1S/C32H36F2N10O12P2S/c1-2-3-19(45)53-16-6-4-15(5-7-16)10-59-58(49)52-9-18-24(21(34)30(55-18)43-12-39-22-26(35)37-11-38-27(22)43)50-14-57(47,48)51-8-17-20(33)25(56-58)31(54-17)44-13-40-23-28(44)41-32(36)42-29(23)46/h4-7,11-13,17-18,20-21,24-25,30-31H,2-3,8-10,14H2,1H3,(H,47,48)(H2,35,37,38)(H3,36,41,42,46)/t17-,18-,20-,21-,24-,25-,30-,31-,58?/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] butanoate?

[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] butanoate has a molecular weight of 884.71 g/mol, XLogP of 3.30, 8 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] butanoate is sourced from PubChem (CID 157056918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).