1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione

C18H33N2O6P — CID 89386976

IUPAC1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(C)C[C@H](C)OCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H33N2O6P/c1-12(2)25-27(23,26-13(3)4)11-24-16(7)8-14(5)9-20-10-15(6)17(21)19-18(20)22/h10,12-14,16H,8-9,11H2,1-7H3,(H,19,21,22)/t14?,16-/m0/s1
InChIKeyYAOQOXQBBQXWQX-WMCAAGNKSA-N
MW404.44 g/mol
LogP3.28
Rot. Bonds11

About 1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione

1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione (PubChem CID 89386976) has the molecular formula C18H33N2O6P and a molecular weight of 404.44 g/mol. Its IUPAC name is 1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione
PubChem CID89386976
Molecular FormulaC18H33N2O6P
Molecular Weight404.44 g/mol
Exact Mass404.21
IUPAC Name1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(C)C[C@H](C)OCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H33N2O6P/c1-12(2)25-27(23,26-13(3)4)11-24-16(7)8-14(5)9-20-10-15(6)17(21)19-18(20)22/h10,12-14,16H,8-9,11H2,1-7H3,(H,19,21,22)/t14?,16-/m0/s1
InChIKeyYAOQOXQBBQXWQX-WMCAAGNKSA-N
XLogP3.28
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dilithium;5-methyl-1-[(2R)-2-(phosphonatomethoxy)propyl]pyrimidine-2,4-dione
CID 11659294
1-[(2R)-2,4-dimethylhexyl]-5-methylpyrimidine-2,4-dione
CID 163296260
5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione
CID 170680091
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
CID 139190226
ethyl (2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoate
CID 101070065
[(2R)-1-methoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]azanium
CID 7289782
1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione
CID 57343380
5-methyl-1-(2,2,3-trihydroxybutyl)pyrimidine-2,4-dione
CID 69344214
cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride
CID 154977941
1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione
CID 173363380

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione (CID 89386976) is 1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CC(C)C[C@H](C)OCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is YAOQOXQBBQXWQX-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H33N2O6P/c1-12(2)25-27(23,26-13(3)4)11-24-16(7)8-14(5)9-20-10-15(6)17(21)19-18(20)22/h10,12-14,16H,8-9,11H2,1-7H3,(H,19,21,22)/t14?,16-/m0/s1.
What are the key properties of 1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione?
1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 404.44 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 89386976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).