(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C35H60N11O7PSi — CID 162078504

About (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 162078504) has the molecular formula C35H60N11O7PSi and a molecular weight of 805.99 g/mol. Its IUPAC name is (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 162078504
• Molecular Formula: C35H60N11O7PSi
• Molecular Weight: 805.99 g/mol
• Exact Mass: 805.42
• IUPAC Name: (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: C=C1N=C(N)N=CN1[C@H]1C[C@@H](O)[C@@H](CC)O1.CC(C)N(C(C)C)P(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H44N7O5PSi.C10H16N4O2/c1-16(2)32(17(3)4)38(34-12-10-11-26)35-14-19-18(37-39(8,9)25(5,6)7)13-20(36-19)31-15-28-21-22(31)29-24(27)30-23(21)33;1-3-8-7(15)4-9(16-8)14-5-12-10(11)13-6(14)2/h15-20H,10,12-14H2,1-9H3,(H3,27,29,30,33);5,7-9,15H,2-4H2,1H3,(H2,11,13)/t18-,19-,20-,38?;7-,8-,9-/m11/s1
• InChIKey: ZCAHWSVKMHGFEO-JELKQIGXSA-N
• XLogP: 4.67
• TPSA: 236.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.99
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 162078504) is (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is C=C1N=C(N)N=CN1[C@H]1C[C@@H](O)[C@@H](CC)O1.CC(C)N(C(C)C)P(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is ZCAHWSVKMHGFEO-JELKQIGXSA-N. The full InChI is InChI=1S/C25H44N7O5PSi.C10H16N4O2/c1-16(2)32(17(3)4)38(34-12-10-11-26)35-14-19-18(37-39(8,9)25(5,6)7)13-20(36-19)31-15-28-21-22(31)29-24(27)30-23(21)33;1-3-8-7(15)4-9(16-8)14-5-12-10(11)13-6(14)2/h15-20H,10,12-14H2,1-9H3,(H3,27,29,30,33);5,7-9,15H,2-4H2,1H3,(H2,11,13)/t18-,19-,20-,38?;7-,8-,9-/m11/s1.

What are the key properties of (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 805.99 g/mol, XLogP of 4.67, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol;3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 162078504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).