[1-[[(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]triazol-4-yl]methyl 2-phenylacetate

C23H25N5O7 — CID 44592285

IUPAC[1-[[(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]triazol-4-yl]methyl 2-phenylacetate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Cn1cc(COC(=O)Cc3ccccc3)nn1)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H25N5O7/c1-23(2)34-19-16(33-21(20(19)35-23)28-9-8-17(29)24-22(28)31)12-27-11-15(25-26-27)13-32-18(30)10-14-6-4-3-5-7-14/h3-9,11,16,19-21H,10,12-13H2,1-2H3,(H,24,29,31)/t16-,19-,20-,21-/m1/s1
InChIKeyIFAZFWJPNLZRSY-QYRPDUKASA-N
MW483.48 g/mol
LogP0.53
Rot. Bonds7

About [1-[[(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]triazol-4-yl]methyl 2-phenylacetate

[1-[[(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]triazol-4-yl]methyl 2-phenylacetate (PubChem CID 44592285) has the molecular formula C23H25N5O7 and a molecular weight of 483.48 g/mol. Its IUPAC name is [1-[[(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]triazol-4-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[1-[[(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]triazol-4-yl]methyl 2-phenylacetate
PubChem CID44592285
Molecular FormulaC23H25N5O7
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC Name[1-[[(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]triazol-4-yl]methyl 2-phenylacetate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Cn1cc(COC(=O)Cc3ccccc3)nn1)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H25N5O7/c1-23(2)34-19-16(33-21(20(19)35-23)28-9-8-17(29)24-22(28)31)12-27-11-15(25-26-27)13-32-18(30)10-14-6-4-3-5-7-14/h3-9,11,16,19-21H,10,12-13H2,1-2H3,(H,24,29,31)/t16-,19-,20-,21-/m1/s1
InChIKeyIFAZFWJPNLZRSY-QYRPDUKASA-N
XLogP0.53
TPSA139.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [1-[[(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]triazol-4-yl]methyl 2-phenylacetate with MolForge

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Related Compounds

[(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)-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,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-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione
CID 122205302
2-O-[[(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] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 25421331
[(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 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 10415420
[(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
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
(2R)-2-[(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]-2-hydroxyacetamide
CID 10544171
[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methyl acetate
CID 45379336
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [1-[[(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]triazol-4-yl]methyl 2-phenylacetate?
The IUPAC name of [1-[[(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]triazol-4-yl]methyl 2-phenylacetate (CID 44592285) is [1-[[(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]triazol-4-yl]methyl 2-phenylacetate.
What is the SMILES notation for [1-[[(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]triazol-4-yl]methyl 2-phenylacetate?
The canonical SMILES for [1-[[(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]triazol-4-yl]methyl 2-phenylacetate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Cn1cc(COC(=O)Cc3ccccc3)nn1)O[C@H]2n1ccc(=O)[nH]c1=O.
What is the InChIKey of [1-[[(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]triazol-4-yl]methyl 2-phenylacetate?
The InChIKey is IFAZFWJPNLZRSY-QYRPDUKASA-N. The full InChI is InChI=1S/C23H25N5O7/c1-23(2)34-19-16(33-21(20(19)35-23)28-9-8-17(29)24-22(28)31)12-27-11-15(25-26-27)13-32-18(30)10-14-6-4-3-5-7-14/h3-9,11,16,19-21H,10,12-13H2,1-2H3,(H,24,29,31)/t16-,19-,20-,21-/m1/s1.
What are the key properties of [1-[[(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]triazol-4-yl]methyl 2-phenylacetate?
[1-[[(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]triazol-4-yl]methyl 2-phenylacetate has a molecular weight of 483.48 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(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]triazol-4-yl]methyl 2-phenylacetate is sourced from PubChem (CID 44592285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).