(2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol

C36H33N5O4 — CID 137638936

IUPAC(2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol
SMILESC1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)O)O
InChIInChI=1S/C36H33N5O4/c42-31-29(22-44-36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28)45-35(32(31)43)41-24-40-30-33(38-23-39-34(30)41)37-21-25-13-5-1-6-14-25/h1-20,23-24,29,31-32,35,42-43H,21-22H2,(H,37,38,39)/t29-,31-,32-,35-/m1/s1
InChIKeyRGOOAICYBVOGEI-QSYCCZFCSA-N
MW599.70 g/mol
LogP4.90
Rot. Bonds10

About (2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol (PubChem CID 137638936) has the molecular formula C36H33N5O4 and a molecular weight of 599.70 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol
PubChem CID137638936
Molecular FormulaC36H33N5O4
Molecular Weight599.70 g/mol
Exact Mass599.25
IUPAC Name(2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol
SMILESC1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)O)O
InChIInChI=1S/C36H33N5O4/c42-31-29(22-44-36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28)45-35(32(31)43)41-24-40-30-33(38-23-39-34(30)41)37-21-25-13-5-1-6-14-25/h1-20,23-24,29,31-32,35,42-43H,21-22H2,(H,37,38,39)/t29-,31-,32-,35-/m1/s1
InChIKeyRGOOAICYBVOGEI-QSYCCZFCSA-N
XLogP4.90
TPSA115.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity858

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.70
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Benzyladenosine
CID 92208
(R)-Pia
CID 93205
Metrifudil
CID 65710
(125I)Apnea
CID 4397
Cgs 24012
CID 10391971
Apnea
CID 9952135
O(6)-benzyl-2'-deoxyguanosine
CID 125392
N6-(4-Hydroxybenzyl)Adenine Riboside
CID 10474479
N(6)-(2,2-Diphenylethyl)adenosine
CID 10388920
2-(2-Phenylethoxy)adenosine
CID 131432
(S)-Pia
CID 5312112
N6-(2-Phenylethyl)adenosine
CID 9929340

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol (CID 137638936) is (2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol is C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)O)O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol?
The InChIKey is RGOOAICYBVOGEI-QSYCCZFCSA-N. The full InChI is InChI=1S/C36H33N5O4/c42-31-29(22-44-36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28)45-35(32(31)43)41-24-40-30-33(38-23-39-34(30)41)37-21-25-13-5-1-6-14-25/h1-20,23-24,29,31-32,35,42-43H,21-22H2,(H,37,38,39)/t29-,31-,32-,35-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol has a molecular weight of 599.70 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 137638936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).