cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate

C29H42ClN8O10PS — CID 143327648

About cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate

cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate (PubChem CID 143327648) has the molecular formula C29H42ClN8O10PS and a molecular weight of 761.19 g/mol. Its IUPAC name is cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
• PubChem CID: 143327648
• Molecular Formula: C29H42ClN8O10PS
• Molecular Weight: 761.19 g/mol
• Exact Mass: 760.22
• IUPAC Name: cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
• SMILES: C[C@]1(O)C(N2CNc3c(NNS(C)(=O)=O)nc(N)nc32)OC(COP(=O)(NC2(C(=O)OCC3CCCCC3)CC2)Oc2ccc(Cl)cc2)[C@H]1O
• InChI: InChI=1S/C29H42ClN8O10PS/c1-28(41)22(39)20(47-25(28)38-16-32-21-23(35-37-50(2,43)44)33-27(31)34-24(21)38)15-46-49(42,48-19-10-8-18(30)9-11-19)36-29(12-13-29)26(40)45-14-17-6-4-3-5-7-17/h8-11,17,20,22,25,32,37,39,41H,3-7,12-16H2,1-2H3,(H,36,42)(H3,31,33,34,35)/t20?,22-,25?,28-,49?/m1/s1
• InChIKey: BZEUNVUGPBEXBV-USWPAETJSA-N
• XLogP: 2.06
• TPSA: 248.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.19
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	7
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 cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?

The IUPAC name of cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate (CID 143327648) is cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate is C[C@]1(O)C(N2CNc3c(NNS(C)(=O)=O)nc(N)nc32)OC(COP(=O)(NC2(C(=O)OCC3CCCCC3)CC2)Oc2ccc(Cl)cc2)[C@H]1O.

What is the InChIKey of cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?

The InChIKey is BZEUNVUGPBEXBV-USWPAETJSA-N. The full InChI is InChI=1S/C29H42ClN8O10PS/c1-28(41)22(39)20(47-25(28)38-16-32-21-23(35-37-50(2,43)44)33-27(31)34-24(21)38)15-46-49(42,48-19-10-8-18(30)9-11-19)36-29(12-13-29)26(40)45-14-17-6-4-3-5-7-17/h8-11,17,20,22,25,32,37,39,41H,3-7,12-16H2,1-2H3,(H,36,42)(H3,31,33,34,35)/t20?,22-,25?,28-,49?/m1/s1.

What are the key properties of cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?

cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate has a molecular weight of 761.19 g/mol, XLogP of 2.06, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethyl 1-[[[(3R,4R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)-7,8-dihydropurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143327648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).