benzyl (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

C31H31N4O8PS — CID 50994175

IUPACbenzyl (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
SMILESC[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H31N4O8PS/c1-20(31(38)40-17-21-9-4-2-5-10-21)34-44(39,43-22-11-6-3-7-12-22)41-18-24-27(36)28(37)30(42-24)35-15-14-23-26(25-13-8-16-45-25)32-19-33-29(23)35/h2-16,19-20,24,27-28,30,36-37H,17-18H2,1H3,(H,34,39)/t20-,24+,27+,28+,30+,44?/m0/s1
InChIKeyBEHKPOBKQGEBBQ-DUEGGKLKSA-N
MW650.65 g/mol
LogP4.70
Rot. Bonds12

About benzyl (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

benzyl (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 50994175) has the molecular formula C31H31N4O8PS and a molecular weight of 650.65 g/mol. Its IUPAC name is benzyl (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 Namebenzyl (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 CID50994175
Molecular FormulaC31H31N4O8PS
Molecular Weight650.65 g/mol
Exact Mass650.16
IUPAC Namebenzyl (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
SMILESC[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H31N4O8PS/c1-20(31(38)40-17-21-9-4-2-5-10-21)34-44(39,43-22-11-6-3-7-12-22)41-18-24-27(36)28(37)30(42-24)35-15-14-23-26(25-13-8-16-45-25)32-19-33-29(23)35/h2-16,19-20,24,27-28,30,36-37H,17-18H2,1H3,(H,34,39)/t20-,24+,27+,28+,30+,44?/m0/s1
InChIKeyBEHKPOBKQGEBBQ-DUEGGKLKSA-N
XLogP4.70
TPSA154.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.65
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl (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 benzyl (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 benzyl (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 50994175) is benzyl (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 benzyl (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 benzyl (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 C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (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 BEHKPOBKQGEBBQ-DUEGGKLKSA-N. The full InChI is InChI=1S/C31H31N4O8PS/c1-20(31(38)40-17-21-9-4-2-5-10-21)34-44(39,43-22-11-6-3-7-12-22)41-18-24-27(36)28(37)30(42-24)35-15-14-23-26(25-13-8-16-45-25)32-19-33-29(23)35/h2-16,19-20,24,27-28,30,36-37H,17-18H2,1H3,(H,34,39)/t20-,24+,27+,28+,30+,44?/m0/s1.
What are the key properties of benzyl (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?
benzyl (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 650.65 g/mol, XLogP of 4.70, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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 50994175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).