ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H31N4O8PS — CID 122194178

IUPACethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(C)O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C27H31N4O8PS/c1-4-36-26(34)17(2)30-40(35,39-18-9-6-5-7-10-18)37-15-27(3)23(33)22(32)25(38-27)31-13-12-19-21(20-11-8-14-41-20)28-16-29-24(19)31/h5-14,16-17,22-23,25,32-33H,4,15H2,1-3H3,(H,30,35)/t17-,22+,23-,25+,27+,40?/m0/s1
InChIKeyVDIYADKAIHTLBI-AYOAOJINSA-N
MW602.61 g/mol
LogP3.91
Rot. Bonds11

About ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 122194178) has the molecular formula C27H31N4O8PS and a molecular weight of 602.61 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID122194178
Molecular FormulaC27H31N4O8PS
Molecular Weight602.61 g/mol
Exact Mass602.16
IUPAC Nameethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(C)O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C27H31N4O8PS/c1-4-36-26(34)17(2)30-40(35,39-18-9-6-5-7-10-18)37-15-27(3)23(33)22(32)25(38-27)31-13-12-19-21(20-11-8-14-41-20)28-16-29-24(19)31/h5-14,16-17,22-23,25,32-33H,4,15H2,1-3H3,(H,30,35)/t17-,22+,23-,25+,27+,40?/m0/s1
InChIKeyVDIYADKAIHTLBI-AYOAOJINSA-N
XLogP3.91
TPSA154.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.61
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 122194178) is ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(C)O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is VDIYADKAIHTLBI-AYOAOJINSA-N. The full InChI is InChI=1S/C27H31N4O8PS/c1-4-36-26(34)17(2)30-40(35,39-18-9-6-5-7-10-18)37-15-27(3)23(33)22(32)25(38-27)31-13-12-19-21(20-11-8-14-41-20)28-16-29-24(19)31/h5-14,16-17,22-23,25,32-33H,4,15H2,1-3H3,(H,30,35)/t17-,22+,23-,25+,27+,40?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 602.61 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-2-methyl-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 122194178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).