3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile

C17H22N3O8P — CID 10788591

IUPAC3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1COP(OCCC#N)OCCc3cn(c(=O)[nH]c3=O)[C@@H]2O1
InChIInChI=1S/C17H22N3O8P/c1-17(2)27-12-11-9-25-29(23-6-3-5-18)24-7-4-10-8-20(16(22)19-14(10)21)15(26-11)13(12)28-17/h8,11-13,15H,3-4,6-7,9H2,1-2H3,(H,19,21,22)/t11-,12-,13-,15-,29?/m1/s1
InChIKeyHXXGQOFAJLACHT-ZEUNJUPASA-N
MW427.35 g/mol
LogP0.70
Rot. Bonds3

About 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile

3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile (PubChem CID 10788591) has the molecular formula C17H22N3O8P and a molecular weight of 427.35 g/mol. Its IUPAC name is 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile.

Molecular Properties

Compound Name3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile
PubChem CID10788591
Molecular FormulaC17H22N3O8P
Molecular Weight427.35 g/mol
Exact Mass427.11
IUPAC Name3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1COP(OCCC#N)OCCc3cn(c(=O)[nH]c3=O)[C@@H]2O1
InChIInChI=1S/C17H22N3O8P/c1-17(2)27-12-11-9-25-29(23-6-3-5-18)24-7-4-10-8-20(16(22)19-14(10)21)15(26-11)13(12)28-17/h8,11-13,15H,3-4,6-7,9H2,1-2H3,(H,19,21,22)/t11-,12-,13-,15-,29?/m1/s1
InChIKeyHXXGQOFAJLACHT-ZEUNJUPASA-N
XLogP0.70
TPSA134.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile with MolForge

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Related Compounds

1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione
CID 71207043
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
1-[(4aR,6R,7S,8R,8aR)-8-fluoro-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 11493711
1-[(3aR,6S,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-fluoropyrimidine-2,4-dione
CID 52916335
3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
CID 69164526
1-[(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrimidine-2,4-dione
CID 54348719
1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione
CID 163199631
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 14034345
1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
CID 14562069
(1R,9S,10R,14R)-12,12-dimethyl-7,11,13,15-tetraoxa-2,4-diazatetracyclo[7.5.1.02,6.010,14]pentadeca-3,5-diene-5-carboxamide
CID 58241310
[1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methyl acetate
CID 154009588
1-[(1S,6S)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]pyrimidine-2,4-dione
CID 58940322

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile?
The IUPAC name of 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile (CID 10788591) is 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile.
What is the SMILES notation for 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile?
The canonical SMILES for 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile is CC1(C)O[C@@H]2[C@H](O1)[C@H]1COP(OCCC#N)OCCc3cn(c(=O)[nH]c3=O)[C@@H]2O1.
What is the InChIKey of 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile?
The InChIKey is HXXGQOFAJLACHT-ZEUNJUPASA-N. The full InChI is InChI=1S/C17H22N3O8P/c1-17(2)27-12-11-9-25-29(23-6-3-5-18)24-7-4-10-8-20(16(22)19-14(10)21)15(26-11)13(12)28-17/h8,11-13,15H,3-4,6-7,9H2,1-2H3,(H,19,21,22)/t11-,12-,13-,15-,29?/m1/s1.
What are the key properties of 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile?
3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile has a molecular weight of 427.35 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5-dioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile is sourced from PubChem (CID 10788591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).