1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

C14H21N2O7P — CID 144606323

IUPAC1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
SMILESCC[C@@H](C)OP1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](C)[C@@H]2O1
InChIInChI=1S/C14H21N2O7P/c1-4-8(2)22-24(19)20-7-10-12(23-24)9(3)13(21-10)16-6-5-11(17)15-14(16)18/h5-6,8-10,12-13H,4,7H2,1-3H3,(H,15,17,18)/t8-,9+,10-,12+,13-,24?/m1/s1
InChIKeyNURKMUSKTIDFNI-YKBRMESTSA-N
MW360.30 g/mol
LogP1.41
Rot. Bonds4

About 1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (PubChem CID 144606323) has the molecular formula C14H21N2O7P and a molecular weight of 360.30 g/mol. Its IUPAC name is 1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
PubChem CID144606323
Molecular FormulaC14H21N2O7P
Molecular Weight360.30 g/mol
Exact Mass360.11
IUPAC Name1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
SMILESCC[C@@H](C)OP1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](C)[C@@H]2O1
InChIInChI=1S/C14H21N2O7P/c1-4-8(2)22-24(19)20-7-10-12(23-24)9(3)13(21-10)16-6-5-11(17)15-14(16)18/h5-6,8-10,12-13H,4,7H2,1-3H3,(H,15,17,18)/t8-,9+,10-,12+,13-,24?/m1/s1
InChIKeyNURKMUSKTIDFNI-YKBRMESTSA-N
XLogP1.41
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

4-amino-1-(7-methyl-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)pyrimidin-2-one
CID 123973743
1-(3-hydroxy-6-oxo-6-propan-2-yloxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl)pyrimidine-2,4-dione
CID 123292753
(4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
CID 90208343
[3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate
CID 123393210
1-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364
butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate
CID 123672974
bis(1-[(4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione);1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 159410088
1-[(2R,3R,4S,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 165061315
1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126578655
1-[(2R,3S,5S)-5-[(1S)-1-hydroxyethyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 174080126
1-[(2R,5R)-5-ethyl-3-methoxy-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174076442
1-[(2R,3R,4S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70848340

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (CID 144606323) is 1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is CC[C@@H](C)OP1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](C)[C@@H]2O1.
What is the InChIKey of 1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The InChIKey is NURKMUSKTIDFNI-YKBRMESTSA-N. The full InChI is InChI=1S/C14H21N2O7P/c1-4-8(2)22-24(19)20-7-10-12(23-24)9(3)13(21-10)16-6-5-11(17)15-14(16)18/h5-6,8-10,12-13H,4,7H2,1-3H3,(H,15,17,18)/t8-,9+,10-,12+,13-,24?/m1/s1.
What are the key properties of 1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione has a molecular weight of 360.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7S,7aS)-2-[(2R)-butan-2-yl]oxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 144606323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).