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

C20H25N5O4 — CID 46873930

IUPAC(3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESC[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1(C)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-18-15-19(22-10-21-18)25(11-23-15)20(2)17(28)16(27)14(9-26)29-20/h3-7,10-12,14,16-17,26-28H,8-9H2,1-2H3,(H,21,22,24)/t12-,14-,16-,17-,20?/m1/s1
InChIKeyLAUJHHDMVNOAOD-MPCWCVPMSA-N
MW399.45 g/mol
LogP0.65
Rot. Bonds6

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

(3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 46873930) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID46873930
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESC[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1(C)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-18-15-19(22-10-21-18)25(11-23-15)20(2)17(28)16(27)14(9-26)29-20/h3-7,10-12,14,16-17,26-28H,8-9H2,1-2H3,(H,21,22,24)/t12-,14-,16-,17-,20?/m1/s1
InChIKeyLAUJHHDMVNOAOD-MPCWCVPMSA-N
XLogP0.65
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

9-[(3aR,4R,6R,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-N-[(2R)-1-phenylpropan-2-yl]purin-6-amine
CID 11006354
9-[(3aR,4R,6R,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-N-[(2S)-1-phenylpropan-2-yl]purin-6-amine
CID 11114530
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141398371
9-phenyl-N-[(2R)-1-phenylpropan-2-yl]purin-6-amine
CID 15693953
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 22986922
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2R,3S,5R)-2-[6-(1,2-diphenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267752
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142636813
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol (CID 46873930) is (3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol is C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1(C)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is LAUJHHDMVNOAOD-MPCWCVPMSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-18-15-19(22-10-21-18)25(11-23-15)20(2)17(28)16(27)14(9-26)29-20/h3-7,10-12,14,16-17,26-28H,8-9H2,1-2H3,(H,21,22,24)/t12-,14-,16-,17-,20?/m1/s1.
What are the key properties of (3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol?
(3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 399.45 g/mol, XLogP of 0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46873930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).