[2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane

C16H28N2O9P2 — CID 145351080

IUPAC[2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane
SMILESCCC.COP(=O)(O)/C=C/C1OC(n2cc(C)c(=O)[nH]c2=O)CC1OP(C)(=O)O
InChIInChI=1S/C13H20N2O9P2.C3H8/c1-8-7-15(13(17)14-12(8)16)11-6-10(24-25(3,18)19)9(23-11)4-5-26(20,21)22-2;1-3-2/h4-5,7,9-11H,6H2,1-3H3,(H,18,19)(H,20,21)(H,14,16,17);3H2,1-2H3/b5-4+;
InChIKeyPIKCUYSULOIXAD-FXRZFVDSSA-N
MW454.35 g/mol
LogP2.09
Rot. Bonds6

About [2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane

[2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane (PubChem CID 145351080) has the molecular formula C16H28N2O9P2 and a molecular weight of 454.35 g/mol. Its IUPAC name is [2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane.

Molecular Properties

Compound Name[2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane
PubChem CID145351080
Molecular FormulaC16H28N2O9P2
Molecular Weight454.35 g/mol
Exact Mass454.13
IUPAC Name[2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane
SMILESCCC.COP(=O)(O)/C=C/C1OC(n2cc(C)c(=O)[nH]c2=O)CC1OP(C)(=O)O
InChIInChI=1S/C13H20N2O9P2.C3H8/c1-8-7-15(13(17)14-12(8)16)11-6-10(24-25(3,18)19)9(23-11)4-5-26(20,21)22-2;1-3-2/h4-5,7,9-11H,6H2,1-3H3,(H,18,19)(H,20,21)(H,14,16,17);3H2,1-2H3/b5-4+;
InChIKeyPIKCUYSULOIXAD-FXRZFVDSSA-N
XLogP2.09
TPSA157.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane
CID 178169199
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 122419534
13-[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxytridecyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 102303042
2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid
CID 54357590
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256
1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58059985
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-pent-1-enyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 177407271

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane?
The IUPAC name of [2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane (CID 145351080) is [2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane.
What is the SMILES notation for [2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane?
The canonical SMILES for [2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane is CCC.COP(=O)(O)/C=C/C1OC(n2cc(C)c(=O)[nH]c2=O)CC1OP(C)(=O)O.
What is the InChIKey of [2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane?
The InChIKey is PIKCUYSULOIXAD-FXRZFVDSSA-N. The full InChI is InChI=1S/C13H20N2O9P2.C3H8/c1-8-7-15(13(17)14-12(8)16)11-6-10(24-25(3,18)19)9(23-11)4-5-26(20,21)22-2;1-3-2/h4-5,7,9-11H,6H2,1-3H3,(H,18,19)(H,20,21)(H,14,16,17);3H2,1-2H3/b5-4+;.
What are the key properties of [2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane?
[2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane has a molecular weight of 454.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane is sourced from PubChem (CID 145351080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).