N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide

C28H31ClN7O10PS — CID 143327017

About N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide

N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide (PubChem CID 143327017) has the molecular formula C28H31ClN7O10PS and a molecular weight of 724.09 g/mol. Its IUPAC name is N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide.

Molecular Properties

• Compound Name: N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
• PubChem CID: 143327017
• Molecular Formula: C28H31ClN7O10PS
• Molecular Weight: 724.09 g/mol
• Exact Mass: 723.13
• IUPAC Name: N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
• SMILES: CN(NS(C)(=O)=O)c1ncnc2c1ncn2C1OC(COP(=O)(NC2C(=O)OCc3ccccc32)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C28H31ClN7O10PS/c1-28(39)23(37)20(45-27(28)36-15-32-22-24(30-14-31-25(22)36)35(2)34-48(3,41)42)13-44-47(40,46-18-10-8-17(29)9-11-18)33-21-19-7-5-4-6-16(19)12-43-26(21)38/h4-11,14-15,20-21,23,27,34,37,39H,12-13H2,1-3H3,(H,33,40)/t20?,21?,23-,27?,28-,47?/m1/s1
• InChIKey: AWSQIXHFTYYCKD-BIQCIRDZSA-N
• XLogP: 1.98
• TPSA: 216.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.09
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?

The IUPAC name of N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide (CID 143327017) is N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide.

What is the SMILES notation for N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?

The canonical SMILES for N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide is CN(NS(C)(=O)=O)c1ncnc2c1ncn2C1OC(COP(=O)(NC2C(=O)OCc3ccccc32)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?

The InChIKey is AWSQIXHFTYYCKD-BIQCIRDZSA-N. The full InChI is InChI=1S/C28H31ClN7O10PS/c1-28(39)23(37)20(45-27(28)36-15-32-22-24(30-14-31-25(22)36)35(2)34-48(3,41)42)13-44-47(40,46-18-10-8-17(29)9-11-18)33-21-19-7-5-4-6-16(19)12-43-26(21)38/h4-11,14-15,20-21,23,27,34,37,39H,12-13H2,1-3H3,(H,33,40)/t20?,21?,23-,27?,28-,47?/m1/s1.

What are the key properties of N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?

N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide has a molecular weight of 724.09 g/mol, XLogP of 1.98, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide is sourced from PubChem (CID 143327017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).