3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C17H29N6O5P — CID 68584100

IUPAC3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@H](n2cnc(N)nc2=O)O[C@@H]1CO
InChIInChI=1S/C17H29N6O5P/c1-11(2)23(12(3)4)29(26-7-5-6-18)28-13-8-15(27-14(13)9-24)22-10-20-16(19)21-17(22)25/h10-15,24H,5,7-9H2,1-4H3,(H2,19,21,25)/t13-,14+,15+,29?/m0/s1
InChIKeyRNGNDWKRBRNGBD-SYRLMVSXSA-N
MW428.43 g/mol
LogP1.16
Rot. Bonds10

About 3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 68584100) has the molecular formula C17H29N6O5P and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID68584100
Molecular FormulaC17H29N6O5P
Molecular Weight428.43 g/mol
Exact Mass428.19
IUPAC Name3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@H](n2cnc(N)nc2=O)O[C@@H]1CO
InChIInChI=1S/C17H29N6O5P/c1-11(2)23(12(3)4)29(26-7-5-6-18)28-13-8-15(27-14(13)9-24)22-10-20-16(19)21-17(22)25/h10-15,24H,5,7-9H2,1-4H3,(H2,19,21,25)/t13-,14+,15+,29?/m0/s1
InChIKeyRNGNDWKRBRNGBD-SYRLMVSXSA-N
XLogP1.16
TPSA148.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 68584100) is 3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@H](n2cnc(N)nc2=O)O[C@@H]1CO.
What is the InChIKey of 3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is RNGNDWKRBRNGBD-SYRLMVSXSA-N. The full InChI is InChI=1S/C17H29N6O5P/c1-11(2)23(12(3)4)29(26-7-5-6-18)28-13-8-15(27-14(13)9-24)22-10-20-16(19)21-17(22)25/h10-15,24H,5,7-9H2,1-4H3,(H2,19,21,25)/t13-,14+,15+,29?/m0/s1.
What are the key properties of 3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 428.43 g/mol, XLogP of 1.16, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 68584100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).