[[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid

C14H22N2O10P2 — CID 126639477

IUPAC[[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
SMILESCC1(C)OC2C(COP(=O)(O)OP(C)(=O)O)CC(n3ccc(=O)[nH]c3=O)C2O1
InChIInChI=1S/C14H22N2O10P2/c1-14(2)24-11-8(7-23-28(21,22)26-27(3,19)20)6-9(12(11)25-14)16-5-4-10(17)15-13(16)18/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,20)(H,21,22)(H,15,17,18)
InChIKeyAAOQZZMBJHOCBB-UHFFFAOYSA-N
MW440.28 g/mol
LogP0.57
Rot. Bonds6

About [[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid

[[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid (PubChem CID 126639477) has the molecular formula C14H22N2O10P2 and a molecular weight of 440.28 g/mol. Its IUPAC name is [[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
PubChem CID126639477
Molecular FormulaC14H22N2O10P2
Molecular Weight440.28 g/mol
Exact Mass440.07
IUPAC Name[[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
SMILESCC1(C)OC2C(COP(=O)(O)OP(C)(=O)O)CC(n3ccc(=O)[nH]c3=O)C2O1
InChIInChI=1S/C14H22N2O10P2/c1-14(2)24-11-8(7-23-28(21,22)26-27(3,19)20)6-9(12(11)25-14)16-5-4-10(17)15-13(16)18/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,20)(H,21,22)(H,15,17,18)
InChIKeyAAOQZZMBJHOCBB-UHFFFAOYSA-N
XLogP0.57
TPSA166.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid with MolForge

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Related Compounds

1-[(4S,6R)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 89495296
1-[(4S,6R)-2,2-dimethyl-4-(phosphonatomethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 140695957
[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144948869
[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 123669357
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
[[(3R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174078762
[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 46226462
[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126586763
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 14562047
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355
[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584
1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 58492809

Frequently Asked Questions

What is the IUPAC name of [[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The IUPAC name of [[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid (CID 126639477) is [[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid.
What is the SMILES notation for [[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The canonical SMILES for [[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid is CC1(C)OC2C(COP(=O)(O)OP(C)(=O)O)CC(n3ccc(=O)[nH]c3=O)C2O1.
What is the InChIKey of [[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The InChIKey is AAOQZZMBJHOCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O10P2/c1-14(2)24-11-8(7-23-28(21,22)26-27(3,19)20)6-9(12(11)25-14)16-5-4-10(17)15-13(16)18/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,20)(H,21,22)(H,15,17,18).
What are the key properties of [[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
[[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid has a molecular weight of 440.28 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid is sourced from PubChem (CID 126639477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).