1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one

C55H48N4O5 — CID 54311160

IUPAC1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
SMILESO=C1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2NCN1Cc1ccccc1
InChIInChI=1S/C55H48N4O5/c60-49-47(37-62-54(41-24-10-2-11-25-41,42-26-12-3-13-27-42)43-28-14-4-15-29-43)63-53(59-39-56-48-51(59)57-38-58(52(48)61)36-40-22-8-1-9-23-40)50(49)64-55(44-30-16-5-17-31-44,45-32-18-6-19-33-45)46-34-20-7-21-35-46/h1-35,39,47,49-50,53,57,60H,36-38H2/t47-,49-,50-,53-/m1/s1
InChIKeySKYYMNRMDAHNRF-WOLSTPDZSA-N
MW845.01 g/mol
LogP9.55
Rot. Bonds14

About 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one

1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one (PubChem CID 54311160) has the molecular formula C55H48N4O5 and a molecular weight of 845.01 g/mol. Its IUPAC name is 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one.

Molecular Properties

Compound Name1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
PubChem CID54311160
Molecular FormulaC55H48N4O5
Molecular Weight845.01 g/mol
Exact Mass844.36
IUPAC Name1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
SMILESO=C1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2NCN1Cc1ccccc1
InChIInChI=1S/C55H48N4O5/c60-49-47(37-62-54(41-24-10-2-11-25-41,42-26-12-3-13-27-42)43-28-14-4-15-29-43)63-53(59-39-56-48-51(59)57-38-58(52(48)61)36-40-22-8-1-9-23-40)50(49)64-55(44-30-16-5-17-31-44,45-32-18-6-19-33-45)46-34-20-7-21-35-46/h1-35,39,47,49-50,53,57,60H,36-38H2/t47-,49-,50-,53-/m1/s1
InChIKeySKYYMNRMDAHNRF-WOLSTPDZSA-N
XLogP9.55
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.01
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5'-O-(bis(4-methoxyphenyl)benzyl)-2'-deoxy-N-(2-methyl-1-oxopropyl)guanosine
CID 135445746
9-[(2R,3R,4S,5R)-3-hydroxy-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136195725
1-(cyclohexyl)methyl-5''-O-tritylinosine
CID 16082760
1-(cyclopropyl)methyl-5''-O-tritylinosine
CID 16082776
5'-O-trityl-1-benzylinosine
CID 16082777
9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136183879
(2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol
CID 137638936
1-propyl-5''-O-tritylinosine
CID 16082758
1-allyl-5''-O-tritylinosine
CID 16082759
5''-O-[(4-chlorophenyl)-1,1-(diphenyl)methyl]inosine
CID 135541547
1-benzyl-5''-O-benzylinosine
CID 10072342
5'-O-DMT-rI
CID 135497173

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
The IUPAC name of 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one (CID 54311160) is 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one.
What is the SMILES notation for 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
The canonical SMILES for 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one is O=C1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2NCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
The InChIKey is SKYYMNRMDAHNRF-WOLSTPDZSA-N. The full InChI is InChI=1S/C55H48N4O5/c60-49-47(37-62-54(41-24-10-2-11-25-41,42-26-12-3-13-27-42)43-28-14-4-15-29-43)63-53(59-39-56-48-51(59)57-38-58(52(48)61)36-40-22-8-1-9-23-40)50(49)64-55(44-30-16-5-17-31-44,45-32-18-6-19-33-45)46-34-20-7-21-35-46/h1-35,39,47,49-50,53,57,60H,36-38H2/t47-,49-,50-,53-/m1/s1.
What are the key properties of 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one has a molecular weight of 845.01 g/mol, XLogP of 9.55, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one is sourced from PubChem (CID 54311160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).