benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate

C27H32ClN8O10PS — CID 11989995

About benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate

benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate (PubChem CID 11989995) has the molecular formula C27H32ClN8O10PS and a molecular weight of 727.09 g/mol. Its IUPAC name is benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate
• PubChem CID: 11989995
• Molecular Formula: C27H32ClN8O10PS
• Molecular Weight: 727.09 g/mol
• Exact Mass: 726.14
• IUPAC Name: benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate
• SMILES: CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1OC(OP(=O)(NCC(=O)OCc2ccccc2)Oc2ccc(Cl)cc2)C(O)[C@@]1(C)O
• InChI: InChI=1S/C27H32ClN8O10PS/c1-27(39)21(38)24(44-25(27)36-15-30-20-22(32-26(29)33-23(20)36)35(2)34-48(3,41)42)46-47(40,45-18-11-9-17(28)10-12-18)31-13-19(37)43-14-16-7-5-4-6-8-16/h4-12,15,21,24-25,34,38-39H,13-14H2,1-3H3,(H,31,40)(H2,29,32,33)/t21?,24?,25-,27-,47?/m1/s1
• InChIKey: QZOBKFYELCSPRJ-VXDZIIRESA-N
• XLogP: 1.47
• TPSA: 242.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.09
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	5
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 benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate?

The IUPAC name of benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate (CID 11989995) is benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate.

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

The canonical SMILES for benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate is CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1OC(OP(=O)(NCC(=O)OCc2ccccc2)Oc2ccc(Cl)cc2)C(O)[C@@]1(C)O.

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

The InChIKey is QZOBKFYELCSPRJ-VXDZIIRESA-N. The full InChI is InChI=1S/C27H32ClN8O10PS/c1-27(39)21(38)24(44-25(27)36-15-30-20-22(32-26(29)33-23(20)36)35(2)34-48(3,41)42)46-47(40,45-18-11-9-17(28)10-12-18)31-13-19(37)43-14-16-7-5-4-6-8-16/h4-12,15,21,24-25,34,38-39H,13-14H2,1-3H3,(H,31,40)(H2,29,32,33)/t21?,24?,25-,27-,47?/m1/s1.

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

benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate has a molecular weight of 727.09 g/mol, XLogP of 1.47, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate is sourced from PubChem (CID 11989995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).