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

C13H17N2O8P-2 — CID 140695957

IUPAC1-[(4S,6R)-2,2-dimethyl-4-(phosphonatomethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
SMILESCC1(C)OC2C(O1)[C@H](n1ccc(=O)[nH]c1=O)C[C@@H]2OCP(=O)([O-])[O-]
InChIInChI=1S/C13H19N2O8P/c1-13(2)22-10-7(15-4-3-9(16)14-12(15)17)5-8(11(10)23-13)21-6-24(18,19)20/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,14,16,17)(H2,18,19,20)/p-2/t7-,8+,10?,11?/m1/s1
InChIKeyFBXATVXXJVTILS-NOFHBMEESA-L
MW360.26 g/mol
LogP-1.74
Rot. Bonds4

About 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

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 (PubChem CID 140695957) has the molecular formula C13H17N2O8P-2 and a molecular weight of 360.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4S,6R)-2,2-dimethyl-4-(phosphonatomethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
PubChem CID140695957
Molecular FormulaC13H17N2O8P-2
Molecular Weight360.26 g/mol
Exact Mass360.07
IUPAC Name1-[(4S,6R)-2,2-dimethyl-4-(phosphonatomethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
SMILESCC1(C)OC2C(O1)[C@H](n1ccc(=O)[nH]c1=O)C[C@@H]2OCP(=O)([O-])[O-]
InChIInChI=1S/C13H19N2O8P/c1-13(2)22-10-7(15-4-3-9(16)14-12(15)17)5-8(11(10)23-13)21-6-24(18,19)20/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,14,16,17)(H2,18,19,20)/p-2/t7-,8+,10?,11?/m1/s1
InChIKeyFBXATVXXJVTILS-NOFHBMEESA-L
XLogP-1.74
TPSA145.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
[[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
disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 11427650
[(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid
CID 101180478
1-[(3aS,4R,6R,6aS)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 160933970
1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl carbamate
CID 5271662
1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione
CID 71171817
1-[(3aS,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione
CID 712440
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
2-[[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]ethanolate
CID 59545000
1-[(3aS,6R,6aR)-4,4-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 102238466

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC2C(O1)[C@H](n1ccc(=O)[nH]c1=O)C[C@@H]2OCP(=O)([O-])[O-].
What is the InChIKey of 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?
The InChIKey is FBXATVXXJVTILS-NOFHBMEESA-L. The full InChI is InChI=1S/C13H19N2O8P/c1-13(2)22-10-7(15-4-3-9(16)14-12(15)17)5-8(11(10)23-13)21-6-24(18,19)20/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,14,16,17)(H2,18,19,20)/p-2/t7-,8+,10?,11?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 360.26 g/mol, XLogP of -1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140695957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).