propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate

C26H39N4O9P — CID 169257177

IUPACpropan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
SMILESC#C[C@@]1(COP(=O)(NC(C)(C)C(=O)OC(C)C)NC(C)(C)C(=O)OC(C)C)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C26H39N4O9P/c1-11-26(13-12-19(39-26)30-14-18(6)20(31)27-23(30)34)15-36-40(35,28-24(7,8)21(32)37-16(2)3)29-25(9,10)22(33)38-17(4)5/h1,12-14,16-17,19H,15H2,2-10H3,(H,27,31,34)(H2,28,29,35)/t19-,26+/m1/s1
InChIKeyXNRZKLHNCOOVCD-BCHFMIIMSA-N
MW582.59 g/mol
LogP2.07
Rot. Bonds12

About propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate

propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 169257177) has the molecular formula C26H39N4O9P and a molecular weight of 582.59 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
PubChem CID169257177
Molecular FormulaC26H39N4O9P
Molecular Weight582.59 g/mol
Exact Mass582.25
IUPAC Namepropan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
SMILESC#C[C@@]1(COP(=O)(NC(C)(C)C(=O)OC(C)C)NC(C)(C)C(=O)OC(C)C)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C26H39N4O9P/c1-11-26(13-12-19(39-26)30-14-18(6)20(31)27-23(30)34)15-36-40(35,28-24(7,8)21(32)37-16(2)3)29-25(9,10)22(33)38-17(4)5/h1,12-14,16-17,19H,15H2,2-10H3,(H,27,31,34)(H2,28,29,35)/t19-,26+/m1/s1
InChIKeyXNRZKLHNCOOVCD-BCHFMIIMSA-N
XLogP2.07
TPSA167.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.59
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177261345
methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170368499
[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate
CID 177261327
methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate
CID 177261331
1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 86647242
benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 177261315
[5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl 4-phenylbenzoate
CID 123191528
[(2R,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(2-trimethylsilylethynyl)-2H-furan-5-yl]methyl acetate
CID 56595335
1-[(2R,5R)-5-ethynyl-5-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 177261355
1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169257162
5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione
CID 176809419
5-cyclopropyl-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione
CID 176809410

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate (CID 169257177) is propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate is C#C[C@@]1(COP(=O)(NC(C)(C)C(=O)OC(C)C)NC(C)(C)C(=O)OC(C)C)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?
The InChIKey is XNRZKLHNCOOVCD-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H39N4O9P/c1-11-26(13-12-19(39-26)30-14-18(6)20(31)27-23(30)34)15-36-40(35,28-24(7,8)21(32)37-16(2)3)29-25(9,10)22(33)38-17(4)5/h1,12-14,16-17,19H,15H2,2-10H3,(H,27,31,34)(H2,28,29,35)/t19-,26+/m1/s1.
What are the key properties of propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?
propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 582.59 g/mol, XLogP of 2.07, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 169257177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).