(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

C18H22N6O4 — CID 25173333

IUPAC(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COCC(N)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H22N6O4/c19-11(10-4-2-1-3-5-10)6-27-7-12-14(25)15(26)18(28-12)24-9-23-13-16(20)21-8-22-17(13)24/h1-5,8-9,11-12,14-15,18,25-26H,6-7,19H2,(H2,20,21,22)/t11?,12-,14-,15-,18-/m1/s1
InChIKeyABXRVSAFBXMBCM-JJPFLPBXSA-N
MW386.41 g/mol
LogP-0.26
Rot. Bonds6

About (2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (PubChem CID 25173333) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
PubChem CID25173333
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COCC(N)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H22N6O4/c19-11(10-4-2-1-3-5-10)6-27-7-12-14(25)15(26)18(28-12)24-9-23-13-16(20)21-8-22-17(13)24/h1-5,8-9,11-12,14-15,18,25-26H,6-7,19H2,(H2,20,21,22)/t11?,12-,14-,15-,18-/m1/s1
InChIKeyABXRVSAFBXMBCM-JJPFLPBXSA-N
XLogP-0.26
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-diphenylethoxymethyl)-4-methoxyoxolan-3-ol
CID 18642999
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-phenylcyclopropyl)methoxymethyl]oxolane-3,4-diol
CID 22838695
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethoxy]methyl]oxolane-3,4-diol
CID 18661195
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[tri(propan-2-yl)silyloxymethyl]oxolane-3,4-diol
CID 67165594
(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,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (CID 25173333) is (2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCC(N)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The InChIKey is ABXRVSAFBXMBCM-JJPFLPBXSA-N. The full InChI is InChI=1S/C18H22N6O4/c19-11(10-4-2-1-3-5-10)6-27-7-12-14(25)15(26)18(28-12)24-9-23-13-16(20)21-8-22-17(13)24/h1-5,8-9,11-12,14-15,18,25-26H,6-7,19H2,(H2,20,21,22)/t11?,12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol has a molecular weight of 386.41 g/mol, XLogP of -0.26, 6 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-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 25173333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).