(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol

C21H25N5O5 — CID 70459818

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COCC2(O)CCCc3ccccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N5O5/c22-18-15-19(24-10-23-18)26(11-25-15)20-17(28)16(27)14(31-20)8-30-9-21(29)7-3-5-12-4-1-2-6-13(12)21/h1-2,4,6,10-11,14,16-17,20,27-29H,3,5,7-9H2,(H2,22,23,24)/t14-,16-,17-,20-,21?/m1/s1
InChIKeyZVNCEQLRBDBNQD-VDDFMSMVSA-N
MW427.46 g/mol
LogP0.27
Rot. Bonds5

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol (PubChem CID 70459818) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol
PubChem CID70459818
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COCC2(O)CCCc3ccccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N5O5/c22-18-15-19(24-10-23-18)26(11-25-15)20-17(28)16(27)14(31-20)8-30-9-21(29)7-3-5-12-4-1-2-6-13(12)21/h1-2,4,6,10-11,14,16-17,20,27-29H,3,5,7-9H2,(H2,22,23,24)/t14-,16-,17-,20-,21?/m1/s1
InChIKeyZVNCEQLRBDBNQD-VDDFMSMVSA-N
XLogP0.27
TPSA148.77 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 ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-phenylcyclopropyl)methoxymethyl]oxolane-3,4-diol
CID 22838695
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14348643
(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 25173333
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol
CID 89048733
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCC2(O)CCCc3ccccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol?
The InChIKey is ZVNCEQLRBDBNQD-VDDFMSMVSA-N. The full InChI is InChI=1S/C21H25N5O5/c22-18-15-19(24-10-23-18)26(11-25-15)20-17(28)16(27)14(31-20)8-30-9-21(29)7-3-5-12-4-1-2-6-13(12)21/h1-2,4,6,10-11,14,16-17,20,27-29H,3,5,7-9H2,(H2,22,23,24)/t14-,16-,17-,20-,21?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol has a molecular weight of 427.46 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 70459818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).