[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

C31H36ClF3N7O10PS — CID 143327450

IUPAC[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
SMILESCC(NP(=O)(OCC1OC(n2ccc3c(N(C)NS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C31H36ClF3N7O10PS/c1-17(27(44)49-15-18-7-5-6-8-22(18)31(33,34)35)39-53(46,52-20-11-9-19(32)10-12-20)50-16-23-24(43)30(2,45)28(51-23)42-14-13-21-25(37-29(36)38-26(21)42)41(3)40-54(4,47)48/h5-14,17,23-24,28,40,43,45H,15-16H2,1-4H3,(H,39,46)(H2,36,37,38)/t17?,23?,24-,28?,30-,53?/m1/s1
InChIKeySAPBJOBKDSDHCX-UNKDWPQDSA-N
MW822.16 g/mol
LogP3.52
Rot. Bonds14

About [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 143327450) has the molecular formula C31H36ClF3N7O10PS and a molecular weight of 822.16 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
PubChem CID143327450
Molecular FormulaC31H36ClF3N7O10PS
Molecular Weight822.16 g/mol
Exact Mass821.16
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
SMILESCC(NP(=O)(OCC1OC(n2ccc3c(N(C)NS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C31H36ClF3N7O10PS/c1-17(27(44)49-15-18-7-5-6-8-22(18)31(33,34)35)39-53(46,52-20-11-9-19(32)10-12-20)50-16-23-24(43)30(2,45)28(51-23)42-14-13-21-25(37-29(36)38-26(21)42)41(3)40-54(4,47)48/h5-14,17,23-24,28,40,43,45H,15-16H2,1-4H3,(H,39,46)(H2,36,37,38)/t17?,23?,24-,28?,30-,53?/m1/s1
InChIKeySAPBJOBKDSDHCX-UNKDWPQDSA-N
XLogP3.52
TPSA229.69 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.16
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 143327450) is [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is CC(NP(=O)(OCC1OC(n2ccc3c(N(C)NS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is SAPBJOBKDSDHCX-UNKDWPQDSA-N. The full InChI is InChI=1S/C31H36ClF3N7O10PS/c1-17(27(44)49-15-18-7-5-6-8-22(18)31(33,34)35)39-53(46,52-20-11-9-19(32)10-12-20)50-16-23-24(43)30(2,45)28(51-23)42-14-13-21-25(37-29(36)38-26(21)42)41(3)40-54(4,47)48/h5-14,17,23-24,28,40,43,45H,15-16H2,1-4H3,(H,39,46)(H2,36,37,38)/t17?,23?,24-,28?,30-,53?/m1/s1.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?
[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 822.16 g/mol, XLogP of 3.52, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-[methanesulfonamido(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 143327450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).