2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C47H53F2N6O8P — CID 90251563

IUPAC2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C47H53F2N6O8P/c1-8-59-41-39-40(51-44(52-41)53-47(34-18-12-9-13-19-34,35-20-14-10-15-21-35)36-24-26-37(58-7)27-25-36)55(30-50-39)43-45(6,48)33(5)46(49,62-43)29-61-64(57,63-38-22-16-11-17-23-38)54-32(4)42(56)60-28-31(2)3/h9-27,30-33,43H,8,28-29H2,1-7H3,(H,54,57)(H,51,52,53)/t32-,33-,43+,45+,46+,64?/m0/s1
InChIKeyWQXNIHQONVEYHN-WAMAKIFRSA-N
MW898.95 g/mol
LogP9.58
Rot. Bonds19

About 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90251563) has the molecular formula C47H53F2N6O8P and a molecular weight of 898.95 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID90251563
Molecular FormulaC47H53F2N6O8P
Molecular Weight898.95 g/mol
Exact Mass898.36
IUPAC Name2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C47H53F2N6O8P/c1-8-59-41-39-40(51-44(52-41)53-47(34-18-12-9-13-19-34,35-20-14-10-15-21-35)36-24-26-37(58-7)27-25-36)55(30-50-39)43-45(6,48)33(5)46(49,62-43)29-61-64(57,63-38-22-16-11-17-23-38)54-32(4)42(56)60-28-31(2)3/h9-27,30-33,43H,8,28-29H2,1-7H3,(H,54,57)(H,51,52,53)/t32-,33-,43+,45+,46+,64?/m0/s1
InChIKeyWQXNIHQONVEYHN-WAMAKIFRSA-N
XLogP9.58
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.95
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90251563) is 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)[C@@H](C)[C@@]1(C)F.
What is the InChIKey of 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is WQXNIHQONVEYHN-WAMAKIFRSA-N. The full InChI is InChI=1S/C47H53F2N6O8P/c1-8-59-41-39-40(51-44(52-41)53-47(34-18-12-9-13-19-34,35-20-14-10-15-21-35)36-24-26-37(58-7)27-25-36)55(30-50-39)43-45(6,48)33(5)46(49,62-43)29-61-64(57,63-38-22-16-11-17-23-38)54-32(4)42(56)60-28-31(2)3/h9-27,30-33,43H,8,28-29H2,1-7H3,(H,54,57)(H,51,52,53)/t32-,33-,43+,45+,46+,64?/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 898.95 g/mol, XLogP of 9.58, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90251563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).