[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C39H41FN12O12P2S2 — CID 155613878

IUPAC[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)O[C@@H]1[C@@H]2OP(=S)(S)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C39H41FN12O12P2S2/c1-41-13-14-50(2)39(55)62-30-29-24(61-38(30)52-20-47-27-32(43-18-45-34(27)52)49-36(54)22-11-7-4-8-12-22)15-58-65(56,57)63-28-23(16-59-66(67,68)64-29)60-37(25(28)40)51-19-46-26-31(42-17-44-33(26)51)48-35(53)21-9-5-3-6-10-21/h3-12,17-20,23-25,28-30,37-38,41H,13-16H2,1-2H3,(H,56,57)(H,67,68)(H,42,44,48,53)(H,43,45,49,54)/t23-,24-,25-,28-,29-,30-,37-,38-/m1/s1
InChIKeyUDYRFKUBRCRZQQ-NQMIPZDQSA-N
MW1014.91 g/mol
LogP4.03
Rot. Bonds10

About [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 155613878) has the molecular formula C39H41FN12O12P2S2 and a molecular weight of 1014.91 g/mol. Its IUPAC name is [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
PubChem CID155613878
Molecular FormulaC39H41FN12O12P2S2
Molecular Weight1014.91 g/mol
Exact Mass1014.19
IUPAC Name[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)O[C@@H]1[C@@H]2OP(=S)(S)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C39H41FN12O12P2S2/c1-41-13-14-50(2)39(55)62-30-29-24(61-38(30)52-20-47-27-32(43-18-45-34(27)52)49-36(54)22-11-7-4-8-12-22)15-58-65(56,57)63-28-23(16-59-66(67,68)64-29)60-37(25(28)40)51-19-46-26-31(42-17-44-33(26)51)48-35(53)21-9-5-3-6-10-21/h3-12,17-20,23-25,28-30,37-38,41H,13-16H2,1-2H3,(H,56,57)(H,67,68)(H,42,44,48,53)(H,43,45,49,54)/t23-,24-,25-,28-,29-,30-,37-,38-/m1/s1
InChIKeyUDYRFKUBRCRZQQ-NQMIPZDQSA-N
XLogP4.03
TPSA279.65 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.91
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate with MolForge

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Related Compounds

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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-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 155613878) is [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)O[C@@H]1[C@@H]2OP(=S)(S)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The InChIKey is UDYRFKUBRCRZQQ-NQMIPZDQSA-N. The full InChI is InChI=1S/C39H41FN12O12P2S2/c1-41-13-14-50(2)39(55)62-30-29-24(61-38(30)52-20-47-27-32(43-18-45-34(27)52)49-36(54)22-11-7-4-8-12-22)15-58-65(56,57)63-28-23(16-59-66(67,68)64-29)60-37(25(28)40)51-19-46-26-31(42-17-44-33(26)51)48-35(53)21-9-5-3-6-10-21/h3-12,17-20,23-25,28-30,37-38,41H,13-16H2,1-2H3,(H,56,57)(H,67,68)(H,42,44,48,53)(H,43,45,49,54)/t23-,24-,25-,28-,29-,30-,37-,38-/m1/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-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 1014.91 g/mol, XLogP of 4.03, 10 rotatable bonds, 5 hydrogen bond donors, and 21 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-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 155613878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).