(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol

C21H25N5O5 — CID 14348663

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1ccc2c(c1)CCCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N5O5/c1-30-12-5-6-13-11(7-12)3-2-4-14(13)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h5-7,9-10,14-15,17-18,21,27-29H,2-4,8H2,1H3,(H,22,23,25)/t14?,15-,17-,18-,21-/m1/s1
InChIKeyBXOVOPVQYZMELM-BWZSZYTASA-N
MW427.46 g/mol
LogP0.94
Rot. Bonds5

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 14348663) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol
PubChem CID14348663
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1ccc2c(c1)CCCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N5O5/c1-30-12-5-6-13-11(7-12)3-2-4-14(13)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h5-7,9-10,14-15,17-18,21,27-29H,2-4,8H2,1H3,(H,22,23,25)/t14?,15-,17-,18-,21-/m1/s1
InChIKeyBXOVOPVQYZMELM-BWZSZYTASA-N
XLogP0.94
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol (CID 14348663) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol is COc1ccc2c(c1)CCCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is BXOVOPVQYZMELM-BWZSZYTASA-N. The full InChI is InChI=1S/C21H25N5O5/c1-30-12-5-6-13-11(7-12)3-2-4-14(13)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h5-7,9-10,14-15,17-18,21,27-29H,2-4,8H2,1H3,(H,22,23,25)/t14?,15-,17-,18-,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 427.46 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 14348663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).