tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate

C24H39N6O11PS — CID 135867597

About tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate

tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate (PubChem CID 135867597) has the molecular formula C24H39N6O11PS and a molecular weight of 650.65 g/mol. Its IUPAC name is tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate
• PubChem CID: 135867597
• Molecular Formula: C24H39N6O11PS
• Molecular Weight: 650.65 g/mol
• Exact Mass: 650.21
• IUPAC Name: tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNP(=O)(OCCSC(=O)C(C)(C)CO)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C24H39N6O11PS/c1-22(2,3)41-14(32)9-27-42(37,38-7-8-43-20(35)23(4,5)11-31)39-10-13-16(33)24(6,36)19(40-13)30-12-26-15-17(30)28-21(25)29-18(15)34/h12-13,16,19,31,33,36H,7-11H2,1-6H3,(H,27,37)(H3,25,28,29,34)/t13-,16-,19-,24-,42?/m1/s1
• InChIKey: DXIIGFFSGSNYIR-PPYHGBIRSA-N
• XLogP: 0.06
• TPSA: 250.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.65
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate?

The IUPAC name of tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate (CID 135867597) is tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate is CC(C)(C)OC(=O)CNP(=O)(OCCSC(=O)C(C)(C)CO)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate?

The InChIKey is DXIIGFFSGSNYIR-PPYHGBIRSA-N. The full InChI is InChI=1S/C24H39N6O11PS/c1-22(2,3)41-14(32)9-27-42(37,38-7-8-43-20(35)23(4,5)11-31)39-10-13-16(33)24(6,36)19(40-13)30-12-26-15-17(30)28-21(25)29-18(15)34/h12-13,16,19,31,33,36H,7-11H2,1-6H3,(H,27,37)(H3,25,28,29,34)/t13-,16-,19-,24-,42?/m1/s1.

What are the key properties of tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate?

tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate has a molecular weight of 650.65 g/mol, XLogP of 0.06, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate is sourced from PubChem (CID 135867597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).