[(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate

C28H35N4O9P — CID 90145159

IUPAC[(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate
SMILESC=C1C=CN([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](OC(=O)C3CC3)[C@@]2(C)C#N)C(=O)N1
InChIInChI=1S/C28H35N4O9P/c1-17(2)38-24(33)19(4)31-42(36,41-21-9-7-6-8-10-21)37-15-22-23(40-25(34)20-11-12-20)28(5,16-29)26(39-22)32-14-13-18(3)30-27(32)35/h6-10,13-14,17,19-20,22-23,26H,3,11-12,15H2,1-2,4-5H3,(H,30,35)(H,31,36)/t19-,22+,23+,26+,28+,42?/m0/s1
InChIKeyGEYJPKWGSPSHEV-BKYOFGJSSA-N
MW602.58 g/mol
LogP3.75
Rot. Bonds12

About [(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate

[(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate (PubChem CID 90145159) has the molecular formula C28H35N4O9P and a molecular weight of 602.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate
PubChem CID90145159
Molecular FormulaC28H35N4O9P
Molecular Weight602.58 g/mol
Exact Mass602.21
IUPAC Name[(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate
SMILESC=C1C=CN([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](OC(=O)C3CC3)[C@@]2(C)C#N)C(=O)N1
InChIInChI=1S/C28H35N4O9P/c1-17(2)38-24(33)19(4)31-42(36,41-21-9-7-6-8-10-21)37-15-22-23(40-25(34)20-11-12-20)28(5,16-29)26(39-22)32-14-13-18(3)30-27(32)35/h6-10,13-14,17,19-20,22-23,26H,3,11-12,15H2,1-2,4-5H3,(H,30,35)(H,31,36)/t19-,22+,23+,26+,28+,42?/m0/s1
InChIKeyGEYJPKWGSPSHEV-BKYOFGJSSA-N
XLogP3.75
TPSA165.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate with MolForge

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Related Compounds

[(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate
CID 144610354
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(2-phenylethynyl)phenoxy]phosphoryl]amino]propanoate
CID 118583277
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158052699
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 147989983
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118966316
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90164442
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-(3-fluorophenyl)phenoxy]phosphoryl]amino]propanoate
CID 118583295
propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 140909640
propan-2-yl (2S)-2-[[(2-benzylphenoxy)-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-phenylphenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3-phenylphenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 160816165
propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157300250
propan-2-yl (2S)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380629
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 140866834

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate?
The IUPAC name of [(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate (CID 90145159) is [(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate?
The canonical SMILES for [(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate is C=C1C=CN([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](OC(=O)C3CC3)[C@@]2(C)C#N)C(=O)N1.
What is the InChIKey of [(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate?
The InChIKey is GEYJPKWGSPSHEV-BKYOFGJSSA-N. The full InChI is InChI=1S/C28H35N4O9P/c1-17(2)38-24(33)19(4)31-42(36,41-21-9-7-6-8-10-21)37-15-22-23(40-25(34)20-11-12-20)28(5,16-29)26(39-22)32-14-13-18(3)30-27(32)35/h6-10,13-14,17,19-20,22-23,26H,3,11-12,15H2,1-2,4-5H3,(H,30,35)(H,31,36)/t19-,22+,23+,26+,28+,42?/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate?
[(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate has a molecular weight of 602.58 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-cyano-4-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate is sourced from PubChem (CID 90145159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).