[4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate

C46H57F2N13O19P2S2 — CID 138461612

IUPAC[4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)CSC1=O)C(=O)NC(CCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)cc1
InChIInChI=1S/C46H57F2N13O19P2S2/c1-22(2)33(56-28(62)6-4-3-5-14-59-30(64)19-84-46(59)70)40(66)55-25(11-13-50-43(49)67)39(65)54-24-9-7-23(8-10-24)16-74-45(69)58-37-34-38(52-20-51-37)61(21-53-34)42-31(47)35-27(78-42)18-76-82(73,83)80-36-26(17-75-81(71,72)79-35)77-41(32(36)48)60-15-12-29(63)57-44(60)68/h7-10,12,15,20-22,25-27,31-33,35-36,41-42H,3-6,11,13-14,16-19H2,1-2H3,(H,54,65)(H,55,66)(H,56,62)(H,71,72)(H,73,83)(H3,49,50,67)(H,57,63,68)(H,51,52,58,69)/t25?,26-,27-,31-,32-,33?,35-,36-,41-,42-,82?/m1/s1
InChIKeyTYRDLAAAMXOCRL-BZXQTTLNSA-N
MW1260.11 g/mol
LogP1.61
Rot. Bonds20

About [4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate

[4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate (PubChem CID 138461612) has the molecular formula C46H57F2N13O19P2S2 and a molecular weight of 1260.11 g/mol. Its IUPAC name is [4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate.

Molecular Properties

Compound Name[4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate
PubChem CID138461612
Molecular FormulaC46H57F2N13O19P2S2
Molecular Weight1260.11 g/mol
Exact Mass1259.28
IUPAC Name[4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)CSC1=O)C(=O)NC(CCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)cc1
InChIInChI=1S/C46H57F2N13O19P2S2/c1-22(2)33(56-28(62)6-4-3-5-14-59-30(64)19-84-46(59)70)40(66)55-25(11-13-50-43(49)67)39(65)54-24-9-7-23(8-10-24)16-74-45(69)58-37-34-38(52-20-51-37)61(21-53-34)42-31(47)35-27(78-42)18-76-82(73,83)80-36-26(17-75-81(71,72)79-35)77-41(32(36)48)60-15-12-29(63)57-44(60)68/h7-10,12,15,20-22,25-27,31-33,35-36,41-42H,3-6,11,13-14,16-19H2,1-2H3,(H,54,65)(H,55,66)(H,56,62)(H,71,72)(H,73,83)(H3,49,50,67)(H,57,63,68)(H,51,52,58,69)/t25?,26-,27-,31-,32-,33?,35-,36-,41-,42-,82?/m1/s1
InChIKeyTYRDLAAAMXOCRL-BZXQTTLNSA-N
XLogP1.61
TPSA429.50 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.11
LogP ≤ 51.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate?
The IUPAC name of [4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate (CID 138461612) is [4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate.
What is the SMILES notation for [4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate?
The canonical SMILES for [4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate is CC(C)C(NC(=O)CCCCCN1C(=O)CSC1=O)C(=O)NC(CCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)cc1.
What is the InChIKey of [4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate?
The InChIKey is TYRDLAAAMXOCRL-BZXQTTLNSA-N. The full InChI is InChI=1S/C46H57F2N13O19P2S2/c1-22(2)33(56-28(62)6-4-3-5-14-59-30(64)19-84-46(59)70)40(66)55-25(11-13-50-43(49)67)39(65)54-24-9-7-23(8-10-24)16-74-45(69)58-37-34-38(52-20-51-37)61(21-53-34)42-31(47)35-27(78-42)18-76-82(73,83)80-36-26(17-75-81(71,72)79-35)77-41(32(36)48)60-15-12-29(63)57-44(60)68/h7-10,12,15,20-22,25-27,31-33,35-36,41-42H,3-6,11,13-14,16-19H2,1-2H3,(H,54,65)(H,55,66)(H,56,62)(H,71,72)(H,73,83)(H3,49,50,67)(H,57,63,68)(H,51,52,58,69)/t25?,26-,27-,31-,32-,33?,35-,36-,41-,42-,82?/m1/s1.
What are the key properties of [4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate?
[4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate has a molecular weight of 1260.11 g/mol, XLogP of 1.61, 20 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(carbamoylamino)-2-[[2-[6-(2,4-dioxo-1,3-thiazolidin-3-yl)hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate is sourced from PubChem (CID 138461612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).