2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C30H37N5O6Si — CID 169080557

IUPAC2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)[C@@]1(O)[C@@H](CO)O[C@@](Cc2ccccc2)(n2cnc3c(=O)[nH]c(N)nc32)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C30H37N5O6Si/c1-27(2,3)42(4,5)30(40)21(17-36)41-28(16-19-12-8-6-9-13-19,29(30,39)23(37)20-14-10-7-11-15-20)35-18-32-22-24(35)33-26(31)34-25(22)38/h6-15,18,21,36,39-40H,16-17H2,1-5H3,(H3,31,33,34,38)/t21-,28-,29+,30+/m1/s1
InChIKeyCGTDIYJUGRPYCG-BROCHEKRSA-N
MW591.74 g/mol
LogP2.38
Rot. Bonds7

About 2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 169080557) has the molecular formula C30H37N5O6Si and a molecular weight of 591.74 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID169080557
Molecular FormulaC30H37N5O6Si
Molecular Weight591.74 g/mol
Exact Mass591.25
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)[C@@]1(O)[C@@H](CO)O[C@@](Cc2ccccc2)(n2cnc3c(=O)[nH]c(N)nc32)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C30H37N5O6Si/c1-27(2,3)42(4,5)30(40)21(17-36)41-28(16-19-12-8-6-9-13-19,29(30,39)23(37)20-14-10-7-11-15-20)35-18-32-22-24(35)33-26(31)34-25(22)38/h6-15,18,21,36,39-40H,16-17H2,1-5H3,(H3,31,33,34,38)/t21-,28-,29+,30+/m1/s1
InChIKeyCGTDIYJUGRPYCG-BROCHEKRSA-N
XLogP2.38
TPSA176.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.74
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 169080557) is 2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is CC(C)(C)[Si](C)(C)[C@@]1(O)[C@@H](CO)O[C@@](Cc2ccccc2)(n2cnc3c(=O)[nH]c(N)nc32)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is CGTDIYJUGRPYCG-BROCHEKRSA-N. The full InChI is InChI=1S/C30H37N5O6Si/c1-27(2,3)42(4,5)30(40)21(17-36)41-28(16-19-12-8-6-9-13-19,29(30,39)23(37)20-14-10-7-11-15-20)35-18-32-22-24(35)33-26(31)34-25(22)38/h6-15,18,21,36,39-40H,16-17H2,1-5H3,(H3,31,33,34,38)/t21-,28-,29+,30+/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 591.74 g/mol, XLogP of 2.38, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3-benzoyl-2-benzyl-4-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 169080557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).