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

C13H18N2O7 — CID 102238466

IUPAC1-[(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
SMILESCC1(C)O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)OC(CO)(CO)[C@H]2O1
InChIInChI=1S/C13H18N2O7/c1-12(2)20-8-9(21-12)13(5-16,6-17)22-10(8)15-4-3-7(18)14-11(15)19/h3-4,8-10,16-17H,5-6H2,1-2H3,(H,14,18,19)/t8-,9+,10-/m1/s1
InChIKeyUQKLAFFGNRCVGD-KXUCPTDWSA-N
MW314.29 g/mol
LogP-1.69
Rot. Bonds3

About 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

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 (PubChem CID 102238466) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID102238466
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name1-[(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
SMILESCC1(C)O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)OC(CO)(CO)[C@H]2O1
InChIInChI=1S/C13H18N2O7/c1-12(2)20-8-9(21-12)13(5-16,6-17)22-10(8)15-4-3-7(18)14-11(15)19/h3-4,8-10,16-17H,5-6H2,1-2H3,(H,14,18,19)/t8-,9+,10-/m1/s1
InChIKeyUQKLAFFGNRCVGD-KXUCPTDWSA-N
XLogP-1.69
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126502403
1-[(2R,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175627372
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
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
1-[(3aR,4R,6R,6aR)-3a-deuterio-4-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 15375904
1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126759274
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159954430
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)OC(CO)(CO)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is UQKLAFFGNRCVGD-KXUCPTDWSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-12(2)20-8-9(21-12)13(5-16,6-17)22-10(8)15-4-3-7(18)14-11(15)19/h3-4,8-10,16-17H,5-6H2,1-2H3,(H,14,18,19)/t8-,9+,10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 314.29 g/mol, XLogP of -1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102238466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).