[4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate

C62H66F2N12O17P2S2 — CID 167542440

About [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate

[4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 167542440) has the molecular formula C62H66F2N12O17P2S2 and a molecular weight of 1415.35 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
• PubChem CID: 167542440
• Molecular Formula: C62H66F2N12O17P2S2
• Molecular Weight: 1415.35 g/mol
• Exact Mass: 1414.36
• IUPAC Name: [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)CCCC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(=O)(S)O[C@H]3[C@H]2F)O[C@H]4n2cc(F)c3c(=O)[nH]cnc32)cc1
• InChI: InChI=1S/C62H66F2N12O17P2S2/c1-33(2)50(71-46(79)21-22-47(80)74-25-38-12-6-5-10-36(38)17-18-37-11-7-8-13-41(37)74)42(77)24-34(3)58(82)70-39-19-15-35(16-20-39)27-87-62(84)73(4)23-9-14-45(78)72-55-51-57(67-30-65-55)76(32-69-51)60-49(64)53-44(91-60)29-89-95(86,97)93-54-52(81)43(28-88-94(85,96)92-53)90-61(54)75-26-40(63)48-56(75)66-31-68-59(48)83/h5-8,10-13,15-16,19-20,26,30-34,43-44,49-50,52-54,60-61,81H,9,14,21-25,27-29H2,1-4H3,(H,70,82)(H,71,79)(H,85,96)(H,86,97)(H,66,68,83)(H,65,67,72,78)/t34-,43-,44-,49-,50+,52-,53-,54-,60-,61-,94?,95?/m1/s1
• InChIKey: BJFRNCXJACUGKK-AZQQJAEASA-N
• XLogP: 6.66
• TPSA: 361.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1415.35
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate (CID 167542440) is [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)CCCC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(=O)(S)O[C@H]3[C@H]2F)O[C@H]4n2cc(F)c3c(=O)[nH]cnc32)cc1.

What is the InChIKey of [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The InChIKey is BJFRNCXJACUGKK-AZQQJAEASA-N. The full InChI is InChI=1S/C62H66F2N12O17P2S2/c1-33(2)50(71-46(79)21-22-47(80)74-25-38-12-6-5-10-36(38)17-18-37-11-7-8-13-41(37)74)42(77)24-34(3)58(82)70-39-19-15-35(16-20-39)27-87-62(84)73(4)23-9-14-45(78)72-55-51-57(67-30-65-55)76(32-69-51)60-49(64)53-44(91-60)29-89-95(86,97)93-54-52(81)43(28-88-94(85,96)92-53)90-61(54)75-26-40(63)48-56(75)66-31-68-59(48)83/h5-8,10-13,15-16,19-20,26,30-34,43-44,49-50,52-54,60-61,81H,9,14,21-25,27-29H2,1-4H3,(H,70,82)(H,71,79)(H,85,96)(H,86,97)(H,66,68,83)(H,65,67,72,78)/t34-,43-,44-,49-,50+,52-,53-,54-,60-,61-,94?,95?/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

[4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 1415.35 g/mol, XLogP of 6.66, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 167542440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).