(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H25N5O4 — CID 154268000

IUPAC(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCC(c1ccccc1)C1(N)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H25N5O4/c1-2-12(11-6-4-3-5-7-11)19(20)16-17(21-9-23-19)24(10-22-16)18-15(27)14(26)13(8-25)28-18/h3-7,9,12-15,18,25-27H,2,8,10,20H2,1H3/t12?,13-,14-,15-,18-,19?/m1/s1
InChIKeyUFTRQUIJKKGLEY-HUJIRHDGSA-N
MW387.44 g/mol
LogP-0.57
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 154268000) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID154268000
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCC(c1ccccc1)C1(N)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H25N5O4/c1-2-12(11-6-4-3-5-7-11)19(20)16-17(21-9-23-19)24(10-22-16)18-15(27)14(26)13(8-25)28-18/h3-7,9,12-15,18,25-27H,2,8,10,20H2,1H3/t12?,13-,14-,15-,18-,19?/m1/s1
InChIKeyUFTRQUIJKKGLEY-HUJIRHDGSA-N
XLogP-0.57
TPSA136.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-6-[(1R)-1-phenylpropyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154183183
2-[4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-6-yl]phenyl]acetic acid
CID 151803474
(2R,3R,4S,5R)-2-[6-amino-6-(2-methyl-3H-furan-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174664969
(2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one
CID 175071298
(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 139650701
[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 162535210
[6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 175775733
1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone
CID 154519411
(2R,3R,4S,5R)-2-[6-amino-4-(hydroxymethyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 69050541
(2R,3R,4R,5R)-5-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-2-ethyl-4-sulfanyloxolan-3-ol
CID 140520138
(2R,3R,4R,5R)-5-[6-amino-6-[(1R,6R)-6-thiophen-2-ylcyclohex-3-en-1-yl]-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 151086922
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 172696550

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 154268000) is (2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCC(c1ccccc1)C1(N)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UFTRQUIJKKGLEY-HUJIRHDGSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-2-12(11-6-4-3-5-7-11)19(20)16-17(21-9-23-19)24(10-22-16)18-15(27)14(26)13(8-25)28-18/h3-7,9,12-15,18,25-27H,2,8,10,20H2,1H3/t12?,13-,14-,15-,18-,19?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 387.44 g/mol, XLogP of -0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 154268000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).