N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid

C16H23Cl2N4O10P — CID 53431035

IUPACN,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid
SMILESCC(=O)OC1C(COP(=O)(O)N(CCCl)CCCl)OC(n2ncc(=O)[nH]c2=O)C1OC(C)=O
InChIInChI=1S/C16H23Cl2N4O10P/c1-9(23)30-13-11(8-29-33(27,28)21(5-3-17)6-4-18)32-15(14(13)31-10(2)24)22-16(26)20-12(25)7-19-22/h7,11,13-15H,3-6,8H2,1-2H3,(H,27,28)(H,20,25,26)
InChIKeyIGQSSGGXXFGWDN-UHFFFAOYSA-N
MW533.26 g/mol
LogP-0.41
Rot. Bonds11

About N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid

N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid (PubChem CID 53431035) has the molecular formula C16H23Cl2N4O10P and a molecular weight of 533.26 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid
PubChem CID53431035
Molecular FormulaC16H23Cl2N4O10P
Molecular Weight533.26 g/mol
Exact Mass532.05
IUPAC NameN,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid
SMILESCC(=O)OC1C(COP(=O)(O)N(CCCl)CCCl)OC(n2ncc(=O)[nH]c2=O)C1OC(C)=O
InChIInChI=1S/C16H23Cl2N4O10P/c1-9(23)30-13-11(8-29-33(27,28)21(5-3-17)6-4-18)32-15(14(13)31-10(2)24)22-16(26)20-12(25)7-19-22/h7,11,13-15H,3-6,8H2,1-2H3,(H,27,28)(H,20,25,26)
InChIKeyIGQSSGGXXFGWDN-UHFFFAOYSA-N
XLogP-0.41
TPSA179.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 88846430
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
CID 93473873
[(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate
CID 102504484
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
CID 135578047
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate
CID 14604646
[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate
CID 167176075
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23617674
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
CID 124898576
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate
CID 23253541
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 98688240
[(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate
CID 11531680

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid?
The IUPAC name of N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid (CID 53431035) is N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid.
What is the SMILES notation for N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid?
The canonical SMILES for N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid is CC(=O)OC1C(COP(=O)(O)N(CCCl)CCCl)OC(n2ncc(=O)[nH]c2=O)C1OC(C)=O.
What is the InChIKey of N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid?
The InChIKey is IGQSSGGXXFGWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N4O10P/c1-9(23)30-13-11(8-29-33(27,28)21(5-3-17)6-4-18)32-15(14(13)31-10(2)24)22-16(26)20-12(25)7-19-22/h7,11,13-15H,3-6,8H2,1-2H3,(H,27,28)(H,20,25,26).
What are the key properties of N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid?
N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid has a molecular weight of 533.26 g/mol, XLogP of -0.41, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid is sourced from PubChem (CID 53431035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).