2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H25N5O5 — CID 14348643

IUPAC2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NCC4(O)CCCc5ccccc54)ncnc32)C(O)C1O
InChIInChI=1S/C21H25N5O5/c27-8-14-16(28)17(29)20(31-14)26-11-25-15-18(23-10-24-19(15)26)22-9-21(30)7-3-5-12-4-1-2-6-13(12)21/h1-2,4,6,10-11,14,16-17,20,27-30H,3,5,7-9H2,(H,22,23,24)
InChIKeyXFFOOUWBLLOOFL-UHFFFAOYSA-N
MW427.46 g/mol
LogP0.07
Rot. Bonds5

About 2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 14348643) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID14348643
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NCC4(O)CCCc5ccccc54)ncnc32)C(O)C1O
InChIInChI=1S/C21H25N5O5/c27-8-14-16(28)17(29)20(31-14)26-11-25-15-18(23-10-24-19(15)26)22-9-21(30)7-3-5-12-4-1-2-6-13(12)21/h1-2,4,6,10-11,14,16-17,20,27-30H,3,5,7-9H2,(H,22,23,24)
InChIKeyXFFOOUWBLLOOFL-UHFFFAOYSA-N
XLogP0.07
TPSA145.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(1-phenylcyclopropyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 15611191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol
CID 70459818
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15611199
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol
CID 10135424
(2R,5R)-5-[6-[(9-hydroxyfluoren-9-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 67831742
(2R,3R,4R,5S)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604676
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 14348643) is 2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OCC1OC(n2cnc3c(NCC4(O)CCCc5ccccc54)ncnc32)C(O)C1O.
What is the InChIKey of 2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XFFOOUWBLLOOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c27-8-14-16(28)17(29)20(31-14)26-11-25-15-18(23-10-24-19(15)26)22-9-21(30)7-3-5-12-4-1-2-6-13(12)21/h1-2,4,6,10-11,14,16-17,20,27-30H,3,5,7-9H2,(H,22,23,24).
What are the key properties of 2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 427.46 g/mol, XLogP of 0.07, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 14348643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).