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

C12H17N3O5 — CID 15693553

IUPAC1-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c1-12(2)19-8-6(5-13)18-10(9(8)20-12)15-4-3-7(16)14-11(15)17/h3-4,6,8-10H,5,13H2,1-2H3,(H,14,16,17)/t6-,8-,9-,10-/m1/s1
InChIKeyYVSGXMATHIIWAN-PEBGCTIMSA-N
MW283.28 g/mol
LogP-1.09
Rot. Bonds2

About 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

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 (PubChem CID 15693553) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID15693553
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name1-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c1-12(2)19-8-6(5-13)18-10(9(8)20-12)15-4-3-7(16)14-11(15)17/h3-4,6,8-10H,5,13H2,1-2H3,(H,14,16,17)/t6-,8-,9-,10-/m1/s1
InChIKeyYVSGXMATHIIWAN-PEBGCTIMSA-N
XLogP-1.09
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
[(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-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 25223857
1-[(4R,6R)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 173482334
[(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
[(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate
CID 129447984
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-[(3aR,4R,6R,6aR)-6-(azidooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 91885347
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
[(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 4-ethyloxane-4-carboxylate
CID 167251869
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
[(3aR,4R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate
CID 59748839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN)O[C@H]2n1ccc(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is YVSGXMATHIIWAN-PEBGCTIMSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2)19-8-6(5-13)18-10(9(8)20-12)15-4-3-7(16)14-11(15)17/h3-4,6,8-10H,5,13H2,1-2H3,(H,14,16,17)/t6-,8-,9-,10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 283.28 g/mol, XLogP of -1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15693553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).