[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C60H69FN20O18P2S2 — CID 157149941

About [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 157149941) has the molecular formula C60H69FN20O18P2S2 and a molecular weight of 1503.41 g/mol. Its IUPAC name is [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 157149941
• Molecular Formula: C60H69FN20O18P2S2
• Molecular Weight: 1503.41 g/mol
• Exact Mass: 1502.40
• IUPAC Name: [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)[C@H](F)[C@@H]4OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1
• InChI: InChI=1S/C60H69FN20O18P2S2/c1-32(2)42(74-40(82)24-71-77-63)55(86)73-37(16-11-21-64-58(62)87)54(85)72-36-19-17-33(18-20-36)25-92-59(88)78(3)22-23-79(4)60(89)97-47-46-39(96-57(47)81-31-70-44-49(66-29-68-51(44)81)76-53(84)35-14-9-6-10-15-35)27-94-100(90,102)98-45-38(26-93-101(91,103)99-46)95-56(41(45)61)80-30-69-43-48(65-28-67-50(43)80)75-52(83)34-12-7-5-8-13-34/h5-10,12-15,17-20,28-32,37-39,41-42,45-47,56-57H,11,16,21-27H2,1-4H3,(H,72,85)(H,73,86)(H,74,82)(H,90,102)(H,91,103)(H3,62,64,87)(H,65,67,75,83)(H,66,68,76,84)/t37-,38+,39+,41+,42-,45+,46+,47+,56+,57+,100?,101?/m0/s1
• InChIKey: IQFJAMAWAIVRMS-VKRSVWTFSA-N
• XLogP: 4.58
• TPSA: 491.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.41
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 157149941) is [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)[C@H](F)[C@@H]4OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1.

What is the InChIKey of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is IQFJAMAWAIVRMS-VKRSVWTFSA-N. The full InChI is InChI=1S/C60H69FN20O18P2S2/c1-32(2)42(74-40(82)24-71-77-63)55(86)73-37(16-11-21-64-58(62)87)54(85)72-36-19-17-33(18-20-36)25-92-59(88)78(3)22-23-79(4)60(89)97-47-46-39(96-57(47)81-31-70-44-49(66-29-68-51(44)81)76-53(84)35-14-9-6-10-15-35)27-94-100(90,102)98-45-38(26-93-101(91,103)99-46)95-56(41(45)61)80-30-69-43-48(65-28-67-50(43)80)75-52(83)34-12-7-5-8-13-34/h5-10,12-15,17-20,28-32,37-39,41-42,45-47,56-57H,11,16,21-27H2,1-4H3,(H,72,85)(H,73,86)(H,74,82)(H,90,102)(H,91,103)(H3,62,64,87)(H,65,67,75,83)(H,66,68,76,84)/t37-,38+,39+,41+,42-,45+,46+,47+,56+,57+,100?,101?/m0/s1.

What are the key properties of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1503.41 g/mol, XLogP of 4.58, 24 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 157149941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).