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

C33H33N4O8P — CID 53319926

IUPACbenzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-phenylpyrrolo[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(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H33N4O8P/c1-22(33(40)42-19-23-11-5-2-6-12-23)36-46(41,45-25-15-9-4-10-16-25)43-20-27-29(38)30(39)32(44-27)37-18-17-26-28(34-21-35-31(26)37)24-13-7-3-8-14-24/h2-18,21-22,27,29-30,32,38-39H,19-20H2,1H3,(H,36,41)/t22-,27+,29+,30+,32+,46?/m0/s1
InChIKeyCKJPAYHPSZUYRZ-APZVFKNISA-N
MW644.62 g/mol
LogP4.64
Rot. Bonds12

About benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-phenylpyrrolo[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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 53319926) has the molecular formula C33H33N4O8P and a molecular weight of 644.62 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-phenylpyrrolo[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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID53319926
Molecular FormulaC33H33N4O8P
Molecular Weight644.62 g/mol
Exact Mass644.20
IUPAC Namebenzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-phenylpyrrolo[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(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H33N4O8P/c1-22(33(40)42-19-23-11-5-2-6-12-23)36-46(41,45-25-15-9-4-10-16-25)43-20-27-29(38)30(39)32(44-27)37-18-17-26-28(34-21-35-31(26)37)24-13-7-3-8-14-24/h2-18,21-22,27,29-30,32,38-39H,19-20H2,1H3,(H,36,41)/t22-,27+,29+,30+,32+,46?/m0/s1
InChIKeyCKJPAYHPSZUYRZ-APZVFKNISA-N
XLogP4.64
TPSA154.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-phenylpyrrolo[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-phenylpyrrolo[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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 53319926) is benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-phenylpyrrolo[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-phenylpyrrolo[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-phenylpyrrolo[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(-c4ccccc4)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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is CKJPAYHPSZUYRZ-APZVFKNISA-N. The full InChI is InChI=1S/C33H33N4O8P/c1-22(33(40)42-19-23-11-5-2-6-12-23)36-46(41,45-25-15-9-4-10-16-25)43-20-27-29(38)30(39)32(44-27)37-18-17-26-28(34-21-35-31(26)37)24-13-7-3-8-14-24/h2-18,21-22,27,29-30,32,38-39H,19-20H2,1H3,(H,36,41)/t22-,27+,29+,30+,32+,46?/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-phenylpyrrolo[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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 644.62 g/mol, XLogP of 4.64, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 53319926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).