methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C14H19N6O8P — CID 90300318

IUPACmethyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NP1(=O)OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C14H19N6O8P/c1-7(11(22)25-3)17-29(24)26-6-8-10(28-29)14(2,18-19-15)12(27-8)20-5-4-9(21)16-13(20)23/h4-5,7-8,10,12H,6H2,1-3H3,(H,17,24)(H,16,21,23)/t7-,8-,10-,12?,14-,29?/m1/s1
InChIKeyZHDXMSIAXLCMBX-YZTRPGLKSA-N
MW430.31 g/mol
LogP0.18
Rot. Bonds5

About methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 90300318) has the molecular formula C14H19N6O8P and a molecular weight of 430.31 g/mol. Its IUPAC name is methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
PubChem CID90300318
Molecular FormulaC14H19N6O8P
Molecular Weight430.31 g/mol
Exact Mass430.10
IUPAC Namemethyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NP1(=O)OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C14H19N6O8P/c1-7(11(22)25-3)17-29(24)26-6-8-10(28-29)14(2,18-19-15)12(27-8)20-5-4-9(21)16-13(20)23/h4-5,7-8,10,12H,6H2,1-3H3,(H,17,24)(H,16,21,23)/t7-,8-,10-,12?,14-,29?/m1/s1
InChIKeyZHDXMSIAXLCMBX-YZTRPGLKSA-N
XLogP0.18
TPSA186.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate with MolForge

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Related Compounds

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
(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
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
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 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 123855042
methyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90299892
propan-2-yl 3-[[(4aR,6R,7R,7aR)-7-chloro-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]propanoate
CID 139366452
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
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
methyl 5-[[(2S,4aR,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 139366352
ethyl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 70914569

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 90300318) is methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is COC(=O)[C@@H](C)NP1(=O)OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1.
What is the InChIKey of methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
The InChIKey is ZHDXMSIAXLCMBX-YZTRPGLKSA-N. The full InChI is InChI=1S/C14H19N6O8P/c1-7(11(22)25-3)17-29(24)26-6-8-10(28-29)14(2,18-19-15)12(27-8)20-5-4-9(21)16-13(20)23/h4-5,7-8,10,12H,6H2,1-3H3,(H,17,24)(H,16,21,23)/t7-,8-,10-,12?,14-,29?/m1/s1.
What are the key properties of methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 430.31 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(4aR,7R,7aS)-7-azido-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 90300318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).