1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione

C18H22N3O7P — CID 130437325

IUPAC1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(N)[C@@H]2O[P@@](=O)(OCc3ccccc3)OCC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H22N3O7P/c1-18(19)15-13(27-16(18)21-9-7-14(22)20-17(21)23)8-10-25-29(24,28-15)26-11-12-5-3-2-4-6-12/h2-7,9,13,15-16H,8,10-11,19H2,1H3,(H,20,22,23)/t13-,15-,16-,18-,29-/m1/s1
InChIKeySEGNMCDYYDAICV-IVHGLTHQSA-N
MW423.36 g/mol
LogP1.28
Rot. Bonds4

About 1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione

1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione (PubChem CID 130437325) has the molecular formula C18H22N3O7P and a molecular weight of 423.36 g/mol. Its IUPAC name is 1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione
PubChem CID130437325
Molecular FormulaC18H22N3O7P
Molecular Weight423.36 g/mol
Exact Mass423.12
IUPAC Name1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(N)[C@@H]2O[P@@](=O)(OCc3ccccc3)OCC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H22N3O7P/c1-18(19)15-13(27-16(18)21-9-7-14(22)20-17(21)23)8-10-25-29(24,28-15)26-11-12-5-3-2-4-6-12/h2-7,9,13,15-16H,8,10-11,19H2,1H3,(H,20,22,23)/t13-,15-,16-,18-,29-/m1/s1
InChIKeySEGNMCDYYDAICV-IVHGLTHQSA-N
XLogP1.28
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

ethyl 5-[[(4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
CID 153418622
propan-2-yl 3-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2,2-dimethylpropanoate
CID 146671755
propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate
CID 146671192
propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 139366165
propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methylpentanoate
CID 146671277
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 122573474
cyclopentyl 4-[[(2S,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 146671832
ethyl (2S)-4-[[(4aR,6R,7aR)-6-(2,4-dioxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 155094560
1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one
CID 90242849
ethyl 5-[[(2S,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
CID 139366455
1-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67439872
cyclopentyl 5-[[(2R,4aR,6R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
CID 157381867

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione (CID 130437325) is 1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione is C[C@@]1(N)[C@@H]2O[P@@](=O)(OCc3ccccc3)OCC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione?
The InChIKey is SEGNMCDYYDAICV-IVHGLTHQSA-N. The full InChI is InChI=1S/C18H22N3O7P/c1-18(19)15-13(27-16(18)21-9-7-14(22)20-17(21)23)8-10-25-29(24,28-15)26-11-12-5-3-2-4-6-12/h2-7,9,13,15-16H,8,10-11,19H2,1H3,(H,20,22,23)/t13-,15-,16-,18-,29-/m1/s1.
What are the key properties of 1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione?
1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione has a molecular weight of 423.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5aR,7R,8R,8aS)-8-amino-8-methyl-2-oxo-2-phenylmethoxy-5,5a,7,8a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphepin-7-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 130437325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).