[(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine

C30H48N6O6PSi+ — CID 175737805

IUPAC[(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[P+](=O)O)[C@@H](CO)C[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.CCN(CC)CC
InChIInChI=1S/C24H32N5O6PSi.C6H15N/c1-24(2,3)37(4,5)35-20-17(11-16(12-30)19(20)34-36(32)33)29-14-27-18-21(25-13-26-22(18)29)28-23(31)15-9-7-6-8-10-15;1-4-7(5-2)6-3/h6-10,13-14,16-17,19-20,30H,11-12H2,1-5H3,(H-,25,26,28,31,32,33);4-6H2,1-3H3/p+1/t16-,17-,19-,20+;/m1./s1
InChIKeyLKTOHYWQXBDCBS-NKFSPJOCSA-O
MW647.81 g/mol
LogP5.41
Rot. Bonds11

About [(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine

[(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine (PubChem CID 175737805) has the molecular formula C30H48N6O6PSi+ and a molecular weight of 647.81 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
PubChem CID175737805
Molecular FormulaC30H48N6O6PSi+
Molecular Weight647.81 g/mol
Exact Mass647.31
IUPAC Name[(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[P+](=O)O)[C@@H](CO)C[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.CCN(CC)CC
InChIInChI=1S/C24H32N5O6PSi.C6H15N/c1-24(2,3)37(4,5)35-20-17(11-16(12-30)19(20)34-36(32)33)29-14-27-18-21(25-13-26-22(18)29)28-23(31)15-9-7-6-8-10-15;1-4-7(5-2)6-3/h6-10,13-14,16-17,19-20,30H,11-12H2,1-5H3,(H-,25,26,28,31,32,33);4-6H2,1-3H3/p+1/t16-,17-,19-,20+;/m1./s1
InChIKeyLKTOHYWQXBDCBS-NKFSPJOCSA-O
XLogP5.41
TPSA151.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.81
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 175761700
[(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 165174593
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 155643412
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129081134
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide
CID 158644304
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158195397
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methanolate;tributylstannanylium
CID 11657816

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
The IUPAC name of [(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine (CID 175737805) is [(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine.
What is the SMILES notation for [(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
The canonical SMILES for [(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[P+](=O)O)[C@@H](CO)C[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.CCN(CC)CC.
What is the InChIKey of [(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
The InChIKey is LKTOHYWQXBDCBS-NKFSPJOCSA-O. The full InChI is InChI=1S/C24H32N5O6PSi.C6H15N/c1-24(2,3)37(4,5)35-20-17(11-16(12-30)19(20)34-36(32)33)29-14-27-18-21(25-13-26-22(18)29)28-23(31)15-9-7-6-8-10-15;1-4-7(5-2)6-3/h6-10,13-14,16-17,19-20,30H,11-12H2,1-5H3,(H-,25,26,28,31,32,33);4-6H2,1-3H3/p+1/t16-,17-,19-,20+;/m1./s1.
What are the key properties of [(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
[(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine has a molecular weight of 647.81 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine is sourced from PubChem (CID 175737805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).