CID 91218714

C18H27N3O5P2 — CID 91218714

IUPAC—
SMILESC/C=P(\C)=C\P(OCCC#N)OC1CC(n2ccc(=O)n(C)c2=O)OC1CC
InChIInChI=1S/C18H27N3O5P2/c1-5-14-15(26-28(13-27(4)6-2)24-11-7-9-19)12-17(25-14)21-10-8-16(22)20(3)18(21)23/h6,8,10,13-15,17H,5,7,11-12H2,1-4H3
InChIKeyNZBPDMSUNNYANF-UHFFFAOYSA-N
MW427.38 g/mol
LogP2.57
Rot. Bonds8

About CID 91218714

CID 91218714 (PubChem CID 91218714) has the molecular formula C18H27N3O5P2 and a molecular weight of 427.38 g/mol.

Molecular Properties

Compound NameCID 91218714
PubChem CID91218714
Molecular FormulaC18H27N3O5P2
Molecular Weight427.38 g/mol
Exact Mass427.14
IUPAC Name—
SMILESC/C=P(\C)=C\P(OCCC#N)OC1CC(n2ccc(=O)n(C)c2=O)OC1CC
InChIInChI=1S/C18H27N3O5P2/c1-5-14-15(26-28(13-27(4)6-2)24-11-7-9-19)12-17(25-14)21-10-8-16(22)20(3)18(21)23/h6,8,10,13-15,17H,5,7,11-12H2,1-4H3
InChIKeyNZBPDMSUNNYANF-UHFFFAOYSA-N
XLogP2.57
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 91218714 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione
CID 174181276
3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile
CID 59283923
3-[ethyl-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 91426328
3-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 160965500
3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 158211513
[(2R,5R)-2-ethyl-5-indol-1-yloxolan-3-yl]oxy-dimethylphosphane
CID 159078143
3-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-4-(3-methyl-2,4-dioxopyrimidin-1-yl)butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 159583914
4-amino-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 58332720
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate
CID 69460449
N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane
CID 160771082
tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 140909319
3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138530271

Frequently Asked Questions

What is the IUPAC name of CID 91218714?
The IUPAC name of CID 91218714 (CID 91218714) is not available.
What is the SMILES notation for CID 91218714?
The canonical SMILES for CID 91218714 is C/C=P(\C)=C\P(OCCC#N)OC1CC(n2ccc(=O)n(C)c2=O)OC1CC.
What is the InChIKey of CID 91218714?
The InChIKey is NZBPDMSUNNYANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5P2/c1-5-14-15(26-28(13-27(4)6-2)24-11-7-9-19)12-17(25-14)21-10-8-16(22)20(3)18(21)23/h6,8,10,13-15,17H,5,7,11-12H2,1-4H3.
What are the key properties of CID 91218714?
CID 91218714 has a molecular weight of 427.38 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91218714 is sourced from PubChem (CID 91218714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).