[(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

C18H18N4O11 — CID 122223055

IUPAC[(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCC1(C)O[C@H]2[C@H](OC(=O)c3cc(=O)[nH]c(=O)[nH]3)O[C@H](COC(=O)c3cc(=O)[nH]c(=O)[nH]3)[C@H]2O1
InChIInChI=1S/C18H18N4O11/c1-18(2)32-11-8(5-29-13(25)6-3-9(23)21-16(27)19-6)30-15(12(11)33-18)31-14(26)7-4-10(24)22-17(28)20-7/h3-4,8,11-12,15H,5H2,1-2H3,(H2,19,21,23,27)(H2,20,22,24,28)/t8-,11-,12-,15+/m1/s1
InChIKeyWLODIDXBMRRYAL-NBZZCRHSSA-N
MW466.36 g/mol
LogP-2.30
Rot. Bonds5

About [(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

[(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 122223055) has the molecular formula C18H18N4O11 and a molecular weight of 466.36 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID122223055
Molecular FormulaC18H18N4O11
Molecular Weight466.36 g/mol
Exact Mass466.10
IUPAC Name[(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCC1(C)O[C@H]2[C@H](OC(=O)c3cc(=O)[nH]c(=O)[nH]3)O[C@H](COC(=O)c3cc(=O)[nH]c(=O)[nH]3)[C@H]2O1
InChIInChI=1S/C18H18N4O11/c1-18(2)32-11-8(5-29-13(25)6-3-9(23)21-16(27)19-6)30-15(12(11)33-18)31-14(26)7-4-10(24)22-17(28)20-7/h3-4,8,11-12,15H,5H2,1-2H3,(H2,19,21,23,27)(H2,20,22,24,28)/t8-,11-,12-,15+/m1/s1
InChIKeyWLODIDXBMRRYAL-NBZZCRHSSA-N
XLogP-2.30
TPSA211.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.36
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate with MolForge

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Related Compounds

[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate
CID 142289111
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
CID 52937390
CID 52937390
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
CID 66694118
hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70521246
(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl prop-2-enoate
CID 58942936
[(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-octoxybenzoate
CID 44598202
[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 163339385
[(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
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
[(2R,3R,4S,5S,6S)-6-[[(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]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate
CID 132510533

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of [(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 122223055) is [(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for [(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for [(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is CC1(C)O[C@H]2[C@H](OC(=O)c3cc(=O)[nH]c(=O)[nH]3)O[C@H](COC(=O)c3cc(=O)[nH]c(=O)[nH]3)[C@H]2O1.
What is the InChIKey of [(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is WLODIDXBMRRYAL-NBZZCRHSSA-N. The full InChI is InChI=1S/C18H18N4O11/c1-18(2)32-11-8(5-29-13(25)6-3-9(23)21-16(27)19-6)30-15(12(11)33-18)31-14(26)7-4-10(24)22-17(28)20-7/h3-4,8,11-12,15H,5H2,1-2H3,(H2,19,21,23,27)(H2,20,22,24,28)/t8-,11-,12-,15+/m1/s1.
What are the key properties of [(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
[(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 466.36 g/mol, XLogP of -2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 122223055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).