(2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol

C66H59ClFN9O8 — CID 165055078

IUPAC(2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O.O[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C37H34FN5O4.C29H25ClN4O4/c1-42(21-25-12-11-19-29(38)20-25)34-31-35(40-23-39-34)43(24-41-31)36-33(45)32(44)30(47-36)22-46-37(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28;30-26-23-27(32-17-31-26)34(18-33-23)28-25(36)24(35)22(38-28)16-37-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h2-20,23-24,30,32-33,36,44-45H,21-22H2,1H3;1-15,17-18,22,24-25,28,35-36H,16H2/t30-,32-,33-,36-;22-,24-,25-,28-/m11/s1
InChIKeyQGZGTWLHNPZMMG-GZLNDRQWSA-N
MW1160.70 g/mol
LogP9.34
Rot. Bonds17

About (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol (PubChem CID 165055078) has the molecular formula C66H59ClFN9O8 and a molecular weight of 1160.70 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol
PubChem CID165055078
Molecular FormulaC66H59ClFN9O8
Molecular Weight1160.70 g/mol
Exact Mass1159.42
IUPAC Name(2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O.O[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C37H34FN5O4.C29H25ClN4O4/c1-42(21-25-12-11-19-29(38)20-25)34-31-35(40-23-39-34)43(24-41-31)36-33(45)32(44)30(47-36)22-46-37(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28;30-26-23-27(32-17-31-26)34(18-33-23)28-25(36)24(35)22(38-28)16-37-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h2-20,23-24,30,32-33,36,44-45H,21-22H2,1H3;1-15,17-18,22,24-25,28,35-36H,16H2/t30-,32-,33-,36-;22-,24-,25-,28-/m11/s1
InChIKeyQGZGTWLHNPZMMG-GZLNDRQWSA-N
XLogP9.34
TPSA208.28 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.70
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol (CID 165055078) is (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol is CN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O.O[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1cnc2c(Cl)ncnc21.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol?
The InChIKey is QGZGTWLHNPZMMG-GZLNDRQWSA-N. The full InChI is InChI=1S/C37H34FN5O4.C29H25ClN4O4/c1-42(21-25-12-11-19-29(38)20-25)34-31-35(40-23-39-34)43(24-41-31)36-33(45)32(44)30(47-36)22-46-37(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28;30-26-23-27(32-17-31-26)34(18-33-23)28-25(36)24(35)22(38-28)16-37-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h2-20,23-24,30,32-33,36,44-45H,21-22H2,1H3;1-15,17-18,22,24-25,28,35-36H,16H2/t30-,32-,33-,36-;22-,24-,25-,28-/m11/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol has a molecular weight of 1160.70 g/mol, XLogP of 9.34, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(trityloxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 165055078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).