1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

C37H43N5O12 — CID 11331665

IUPAC1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCOc1ccc(CO[C@H]2O[C@H](CC(=O)[C@H]3O[C@@H](n4ccc(=O)n(Cc5ccc(OC)cc5)c4=O)[C@@H]4OC(C)(C)O[C@@H]43)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C37H43N5O12/c1-36(2)51-29-25(49-34(27(39-40-38)30(29)52-36)48-19-21-9-13-23(47-6)14-10-21)17-24(43)28-31-32(54-37(3,4)53-31)33(50-28)41-16-15-26(44)42(35(41)45)18-20-7-11-22(46-5)12-8-20/h7-16,25,27-34H,17-19H2,1-6H3/t25-,27-,28-,29+,30-,31-,32-,33-,34+/m1/s1
InChIKeyAMGPNBRPKXYBOJ-WBBIYHRQSA-N
MW749.77 g/mol
LogP3.59
Rot. Bonds12

About 1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 11331665) has the molecular formula C37H43N5O12 and a molecular weight of 749.77 g/mol. Its IUPAC name is 1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
PubChem CID11331665
Molecular FormulaC37H43N5O12
Molecular Weight749.77 g/mol
Exact Mass749.29
IUPAC Name1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCOc1ccc(CO[C@H]2O[C@H](CC(=O)[C@H]3O[C@@H](n4ccc(=O)n(Cc5ccc(OC)cc5)c4=O)[C@@H]4OC(C)(C)O[C@@H]43)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C37H43N5O12/c1-36(2)51-29-25(49-34(27(39-40-38)30(29)52-36)48-19-21-9-13-23(47-6)14-10-21)17-24(43)28-31-32(54-37(3,4)53-31)33(50-28)41-16-15-26(44)42(35(41)45)18-20-7-11-22(46-5)12-8-20/h7-16,25,27-34H,17-19H2,1-6H3/t25-,27-,28-,29+,30-,31-,32-,33-,34+/m1/s1
InChIKeyAMGPNBRPKXYBOJ-WBBIYHRQSA-N
XLogP3.59
TPSA192.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aR,4R,6R,6aR)-6-[2-[(3aR,4S,6R,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 11181792
methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate
CID 89001644
(2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 59600764
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 143414579
1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 175677956
(1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 59982640
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione
CID 102486686
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione
CID 10569140
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-phenacylpyrimidine-2,4-dione
CID 11350168
(2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol
CID 15417930
(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (CID 11331665) is 1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is COc1ccc(CO[C@H]2O[C@H](CC(=O)[C@H]3O[C@@H](n4ccc(=O)n(Cc5ccc(OC)cc5)c4=O)[C@@H]4OC(C)(C)O[C@@H]43)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N=[N+]=[N-])cc1.
What is the InChIKey of 1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is AMGPNBRPKXYBOJ-WBBIYHRQSA-N. The full InChI is InChI=1S/C37H43N5O12/c1-36(2)51-29-25(49-34(27(39-40-38)30(29)52-36)48-19-21-9-13-23(47-6)14-10-21)17-24(43)28-31-32(54-37(3,4)53-31)33(50-28)41-16-15-26(44)42(35(41)45)18-20-7-11-22(46-5)12-8-20/h7-16,25,27-34H,17-19H2,1-6H3/t25-,27-,28-,29+,30-,31-,32-,33-,34+/m1/s1.
What are the key properties of 1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 749.77 g/mol, XLogP of 3.59, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6S,6aS)-6-[2-[(3aS,4R,6S,7R,7aR)-7-azido-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11331665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).