(2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate

C27H30Cl2FN8O10PS — CID 143327603

About (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate

(2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate (PubChem CID 143327603) has the molecular formula C27H30Cl2FN8O10PS and a molecular weight of 779.53 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate
• PubChem CID: 143327603
• Molecular Formula: C27H30Cl2FN8O10PS
• Molecular Weight: 779.53 g/mol
• Exact Mass: 778.09
• IUPAC Name: (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate
• SMILES: C[C@]1(O)C(n2cnc3c(NNS(C)(=O)=O)nc(N)nc32)OC(COP(=O)(NCC(=O)OCc2c(F)cccc2Cl)Oc2ccc(Cl)cc2)[C@H]1O
• InChI: InChI=1S/C27H30Cl2FN8O10PS/c1-27(41)22(40)19(47-25(27)38-13-32-21-23(36-37-50(2,43)44)34-26(31)35-24(21)38)12-46-49(42,48-15-8-6-14(28)7-9-15)33-10-20(39)45-11-16-17(29)4-3-5-18(16)30/h3-9,13,19,22,25,37,40-41H,10-12H2,1-2H3,(H,33,42)(H3,31,34,35,36)/t19?,22-,25?,27-,49?/m1/s1
• InChIKey: MZSXULDCWCVDPY-YZECFSFGSA-N
• XLogP: 2.28
• TPSA: 251.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.53
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate?

The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate (CID 143327603) is (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate.

What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate?

The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate is C[C@]1(O)C(n2cnc3c(NNS(C)(=O)=O)nc(N)nc32)OC(COP(=O)(NCC(=O)OCc2c(F)cccc2Cl)Oc2ccc(Cl)cc2)[C@H]1O.

What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate?

The InChIKey is MZSXULDCWCVDPY-YZECFSFGSA-N. The full InChI is InChI=1S/C27H30Cl2FN8O10PS/c1-27(41)22(40)19(47-25(27)38-13-32-21-23(36-37-50(2,43)44)34-26(31)35-24(21)38)12-46-49(42,48-15-8-6-14(28)7-9-15)33-10-20(39)45-11-16-17(29)4-3-5-18(16)30/h3-9,13,19,22,25,37,40-41H,10-12H2,1-2H3,(H,33,42)(H3,31,34,35,36)/t19?,22-,25?,27-,49?/m1/s1.

What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate?

(2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate has a molecular weight of 779.53 g/mol, XLogP of 2.28, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-6-fluorophenyl)methyl 2-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]acetate is sourced from PubChem (CID 143327603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).