(2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C74H94F2N12O27P2S — CID 163438892

About (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163438892) has the molecular formula C74H94F2N12O27P2S and a molecular weight of 1715.63 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163438892
• Molecular Formula: C74H94F2N12O27P2S
• Molecular Weight: 1715.63 g/mol
• Exact Mass: 1714.55
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)[C@H](NCCCCCN1C(=O)CCC1=O)C(=O)NCCC(=O)Nc1cc(COC(=O)NCCCCCCCCCCOc2ccc(C(=O)Oc3ccc(CSP4(=O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](F)[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6ccc(=O)[nH]c6=O)[C@H](F)[C@@H]5O4)cc3)cc2)ccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C74H94F2N12O27P2S/c1-41(2)57(78-28-11-9-12-31-86-53(91)24-25-54(86)92)67(96)79-30-26-51(89)84-47-34-43(16-23-48(47)112-72-61(95)59(93)60(94)64(113-72)70(97)98)35-106-74(101)80-29-10-7-5-3-4-6-8-13-33-105-45-21-17-44(18-22-45)71(99)109-46-19-14-42(15-20-46)38-118-117(104)108-37-50-62(55(75)69(111-50)88-40-83-58-65(77)81-39-82-66(58)88)114-116(102,103)107-36-49-63(115-117)56(76)68(110-49)87-32-27-52(90)85-73(87)100/h14-23,27,32,34,39-41,49-50,55-57,59-64,68-69,72,78,93-95H,3-13,24-26,28-31,33,35-38H2,1-2H3,(H,79,96)(H,80,101)(H,84,89)(H,97,98)(H,102,103)(H2,77,81,82)(H,85,90,100)/t49-,50-,55-,56-,57+,59+,60+,61-,62-,63-,64+,68-,69-,72+,117?/m1/s1
• InChIKey: ANAIKAOXKZXNEC-ISSCOQTQSA-N
• XLogP: 5.68
• TPSA: 532.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.63
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163438892) is (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)[C@H](NCCCCCN1C(=O)CCC1=O)C(=O)NCCC(=O)Nc1cc(COC(=O)NCCCCCCCCCCOc2ccc(C(=O)Oc3ccc(CSP4(=O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](F)[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6ccc(=O)[nH]c6=O)[C@H](F)[C@@H]5O4)cc3)cc2)ccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is ANAIKAOXKZXNEC-ISSCOQTQSA-N. The full InChI is InChI=1S/C74H94F2N12O27P2S/c1-41(2)57(78-28-11-9-12-31-86-53(91)24-25-54(86)92)67(96)79-30-26-51(89)84-47-34-43(16-23-48(47)112-72-61(95)59(93)60(94)64(113-72)70(97)98)35-106-74(101)80-29-10-7-5-3-4-6-8-13-33-105-45-21-17-44(18-22-45)71(99)109-46-19-14-42(15-20-46)38-118-117(104)108-37-50-62(55(75)69(111-50)88-40-83-58-65(77)81-39-82-66(58)88)114-116(102,103)107-36-49-63(115-117)56(76)68(110-49)87-32-27-52(90)85-73(87)100/h14-23,27,32,34,39-41,49-50,55-57,59-64,68-69,72,78,93-95H,3-13,24-26,28-31,33,35-38H2,1-2H3,(H,79,96)(H,80,101)(H,84,89)(H,97,98)(H,102,103)(H2,77,81,82)(H,85,90,100)/t49-,50-,55-,56-,57+,59+,60+,61-,62-,63-,64+,68-,69-,72+,117?/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1715.63 g/mol, XLogP of 5.68, 37 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[4-[10-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]decylcarbamoyloxymethyl]-2-[3-[[(2S)-2-[5-(2,5-dioxopyrrolidin-1-yl)pentylamino]-3-methylbutanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163438892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).