[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C24H33N6O9P — CID 136504910

About [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 136504910) has the molecular formula C24H33N6O9P and a molecular weight of 580.54 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 136504910
• Molecular Formula: C24H33N6O9P
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.20
• IUPAC Name: [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C24H33N6O9P/c1-23(2,3)21(33)36-13-38-40(35,27-10-14-8-6-5-7-9-14)37-11-15-17(31)24(4,34)20(39-15)30-12-26-16-18(30)28-22(25)29-19(16)32/h5-9,12,15,17,20,31,34H,10-11,13H2,1-4H3,(H,27,35)(H3,25,28,29,32)/t15-,17-,20-,24-,40?/m1/s1
• InChIKey: AIKDDXHSOHSKPE-SISFEJJSSA-N
• XLogP: 1.19
• TPSA: 213.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 136504910) is [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is AIKDDXHSOHSKPE-SISFEJJSSA-N. The full InChI is InChI=1S/C24H33N6O9P/c1-23(2,3)21(33)36-13-38-40(35,27-10-14-8-6-5-7-9-14)37-11-15-17(31)24(4,34)20(39-15)30-12-26-16-18(30)28-22(25)29-19(16)32/h5-9,12,15,17,20,31,34H,10-11,13H2,1-4H3,(H,27,35)(H3,25,28,29,32)/t15-,17-,20-,24-,40?/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 580.54 g/mol, XLogP of 1.19, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 136504910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).