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

C30H34ClF3N7O10PS — CID 143327911

IUPAC[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)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(NNS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C30H34ClF3N7O10PS/c1-16(26(43)48-14-17-6-4-5-7-21(17)30(32,33)34)39-52(45,51-19-10-8-18(31)9-11-19)49-15-22-23(42)29(2,44)27(50-22)41-13-12-20-24(38-40-53(3,46)47)36-28(35)37-25(20)41/h4-13,16,22-23,27,40,42,44H,14-15H2,1-3H3,(H,39,45)(H3,35,36,37,38)/t16?,22?,23-,27?,29-,52?/m1/s1
InChIKeyWTPOLAYDLSBURP-SRYPTQGJSA-N
MW808.13 g/mol
LogP3.50
Rot. Bonds14

About [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)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-(2-methylsulfonylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 143327911) has the molecular formula C30H34ClF3N7O10PS and a molecular weight of 808.13 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)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-(2-methylsulfonylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
PubChem CID143327911
Molecular FormulaC30H34ClF3N7O10PS
Molecular Weight808.13 g/mol
Exact Mass807.15
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)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(NNS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C30H34ClF3N7O10PS/c1-16(26(43)48-14-17-6-4-5-7-21(17)30(32,33)34)39-52(45,51-19-10-8-18(31)9-11-19)49-15-22-23(42)29(2,44)27(50-22)41-13-12-20-24(38-40-53(3,46)47)36-28(35)37-25(20)41/h4-13,16,22-23,27,40,42,44H,14-15H2,1-3H3,(H,39,45)(H3,35,36,37,38)/t16?,22?,23-,27?,29-,52?/m1/s1
InChIKeyWTPOLAYDLSBURP-SRYPTQGJSA-N
XLogP3.50
TPSA238.48 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.13
LogP ≤ 53.50
H-Bond Donors ≤ 56
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-(2-methylsulfonylhydrazinyl)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-(2-methylsulfonylhydrazinyl)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-(2-methylsulfonylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 143327911) is [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)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-(2-methylsulfonylhydrazinyl)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-(2-methylsulfonylhydrazinyl)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(NNS(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-(2-methylsulfonylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is WTPOLAYDLSBURP-SRYPTQGJSA-N. The full InChI is InChI=1S/C30H34ClF3N7O10PS/c1-16(26(43)48-14-17-6-4-5-7-21(17)30(32,33)34)39-52(45,51-19-10-8-18(31)9-11-19)49-15-22-23(42)29(2,44)27(50-22)41-13-12-20-24(38-40-53(3,46)47)36-28(35)37-25(20)41/h4-13,16,22-23,27,40,42,44H,14-15H2,1-3H3,(H,39,45)(H3,35,36,37,38)/t16?,22?,23-,27?,29-,52?/m1/s1.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-[2-amino-4-(2-methylsulfonylhydrazinyl)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-(2-methylsulfonylhydrazinyl)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 808.13 g/mol, XLogP of 3.50, 14 rotatable bonds, 6 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-(2-methylsulfonylhydrazinyl)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 143327911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).