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

C26H29N4O8PS — CID 53322559

IUPACethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-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@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C26H29N4O8PS/c1-3-35-26(33)16(2)29-39(34,38-17-8-5-4-6-9-17)36-14-19-22(31)23(32)25(37-19)30-12-11-18-21(20-10-7-13-40-20)27-15-28-24(18)30/h4-13,15-16,19,22-23,25,31-32H,3,14H2,1-2H3,(H,29,34)/t16-,19+,22+,23+,25+,39?/m0/s1
InChIKeyVDAQNWUBPMRFAZ-RHVCYYMLSA-N
MW588.58 g/mol
LogP3.52
Rot. Bonds11

About ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-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-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 53322559) has the molecular formula C26H29N4O8PS and a molecular weight of 588.58 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-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-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID53322559
Molecular FormulaC26H29N4O8PS
Molecular Weight588.58 g/mol
Exact Mass588.14
IUPAC Nameethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-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@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C26H29N4O8PS/c1-3-35-26(33)16(2)29-39(34,38-17-8-5-4-6-9-17)36-14-19-22(31)23(32)25(37-19)30-12-11-18-21(20-10-7-13-40-20)27-15-28-24(18)30/h4-13,15-16,19,22-23,25,31-32H,3,14H2,1-2H3,(H,29,34)/t16-,19+,22+,23+,25+,39?/m0/s1
InChIKeyVDAQNWUBPMRFAZ-RHVCYYMLSA-N
XLogP3.52
TPSA154.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 53.52
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-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-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-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 53322559) is ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-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-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-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@H]1O[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-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is VDAQNWUBPMRFAZ-RHVCYYMLSA-N. The full InChI is InChI=1S/C26H29N4O8PS/c1-3-35-26(33)16(2)29-39(34,38-17-8-5-4-6-9-17)36-14-19-22(31)23(32)25(37-19)30-12-11-18-21(20-10-7-13-40-20)27-15-28-24(18)30/h4-13,15-16,19,22-23,25,31-32H,3,14H2,1-2H3,(H,29,34)/t16-,19+,22+,23+,25+,39?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-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-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 588.58 g/mol, XLogP of 3.52, 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-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 53322559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).