(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

C18H23N5O5 — CID 139650701

IUPAC(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
SMILESCOc1ccc(C2(N)N=CN=C3C2=NCN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)cc1
InChIInChI=1S/C18H23N5O5/c1-26-11-5-3-10(4-6-11)18(19)15-16(20-8-22-18)23(9-21-15)17-14(27-2)13(25)12(7-24)28-17/h3-6,8,12-14,17,24-25H,7,9,19H2,1-2H3/t12-,13-,14-,17-,18?/m1/s1
InChIKeyMJCFWVANHABZKV-VNOIWZSWSA-N
MW389.41 g/mol
LogP-0.95
Rot. Bonds5

About (2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol (PubChem CID 139650701) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
PubChem CID139650701
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
SMILESCOc1ccc(C2(N)N=CN=C3C2=NCN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)cc1
InChIInChI=1S/C18H23N5O5/c1-26-11-5-3-10(4-6-11)18(19)15-16(20-8-22-18)23(9-21-15)17-14(27-2)13(25)12(7-24)28-17/h3-6,8,12-14,17,24-25H,7,9,19H2,1-2H3/t12-,13-,14-,17-,18?/m1/s1
InChIKeyMJCFWVANHABZKV-VNOIWZSWSA-N
XLogP-0.95
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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-(3-hydroxyphenyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154089917
(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,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154268000
(2R,3R,4S,5R)-2-[6-amino-6-[(1R)-1-phenylpropyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154183183
[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 162535210
(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
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
[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
(2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 150545063
(2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 151228883
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol (CID 139650701) is (2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol is COc1ccc(C2(N)N=CN=C3C2=NCN3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)cc1.
What is the InChIKey of (2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The InChIKey is MJCFWVANHABZKV-VNOIWZSWSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-26-11-5-3-10(4-6-11)18(19)15-16(20-8-22-18)23(9-21-15)17-14(27-2)13(25)12(7-24)28-17/h3-6,8,12-14,17,24-25H,7,9,19H2,1-2H3/t12-,13-,14-,17-,18?/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol has a molecular weight of 389.41 g/mol, XLogP of -0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol is sourced from PubChem (CID 139650701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).