[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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

C38H48F2N12O16P2S — CID 138461633

IUPAC[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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(N)C(=O)NC(CCCNC(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/C38H48F2N12O16P2S/c1-17(2)26(41)33(55)48-20(4-3-10-43-36(42)56)32(54)47-19-7-5-18(6-8-19)12-62-38(58)50-30-27-31(45-15-44-30)52(16-46-27)35-24(39)28-22(66-35)14-64-70(61,71)68-29-21(13-63-69(59,60)67-28)65-34(25(29)40)51-11-9-23(53)49-37(51)57/h5-9,11,15-17,20-22,24-26,28-29,34-35H,3-4,10,12-14,41H2,1-2H3,(H,47,54)(H,48,55)(H,59,60)(H,61,71)(H3,42,43,56)(H,49,53,57)(H,44,45,50,58)/t20?,21-,22-,24-,25-,26?,28-,29-,34-,35-,70?/m1/s1
InChIKeyNJZUIGJXYMJTHD-CQDZAOLMSA-N
MW1060.88 g/mol
LogP0.59
Rot. Bonds14

About [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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 138461633) has the molecular formula C38H48F2N12O16P2S and a molecular weight of 1060.88 g/mol. Its IUPAC name is [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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 CID138461633
Molecular FormulaC38H48F2N12O16P2S
Molecular Weight1060.88 g/mol
Exact Mass1060.25
IUPAC Name[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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(N)C(=O)NC(CCCNC(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/C38H48F2N12O16P2S/c1-17(2)26(41)33(55)48-20(4-3-10-43-36(42)56)32(54)47-19-7-5-18(6-8-19)12-62-38(58)50-30-27-31(45-15-44-30)52(16-46-27)35-24(39)28-22(66-35)14-64-70(61,71)68-29-21(13-63-69(59,60)67-28)65-34(25(29)40)51-11-9-23(53)49-37(51)57/h5-9,11,15-17,20-22,24-26,28-29,34-35H,3-4,10,12-14,41H2,1-2H3,(H,47,54)(H,48,55)(H,59,60)(H,61,71)(H3,42,43,56)(H,49,53,57)(H,44,45,50,58)/t20?,21-,22-,24-,25-,26?,28-,29-,34-,35-,70?/m1/s1
InChIKeyNJZUIGJXYMJTHD-CQDZAOLMSA-N
XLogP0.59
TPSA389.04 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.88
LogP ≤ 50.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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 138461633) is [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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(N)C(=O)NC(CCCNC(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-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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 NJZUIGJXYMJTHD-CQDZAOLMSA-N. The full InChI is InChI=1S/C38H48F2N12O16P2S/c1-17(2)26(41)33(55)48-20(4-3-10-43-36(42)56)32(54)47-19-7-5-18(6-8-19)12-62-38(58)50-30-27-31(45-15-44-30)52(16-46-27)35-24(39)28-22(66-35)14-64-70(61,71)68-29-21(13-63-69(59,60)67-28)65-34(25(29)40)51-11-9-23(53)49-37(51)57/h5-9,11,15-17,20-22,24-26,28-29,34-35H,3-4,10,12-14,41H2,1-2H3,(H,47,54)(H,48,55)(H,59,60)(H,61,71)(H3,42,43,56)(H,49,53,57)(H,44,45,50,58)/t20?,21-,22-,24-,25-,26?,28-,29-,34-,35-,70?/m1/s1.
What are the key properties of [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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 1060.88 g/mol, XLogP of 0.59, 14 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]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 138461633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).