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

C20H25N5O7 — CID 46874386

IUPAC(3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1OC
InChIInChI=1S/C20H25N5O7/c1-29-11-4-3-10(7-12(11)30-2)5-6-31-20-23-17(21)14-18(24-20)25(9-22-14)19-16(28)15(27)13(8-26)32-19/h3-4,7,9,13,15-16,19,26-28H,5-6,8H2,1-2H3,(H2,21,23,24)/t13-,15-,16-,19?/m0/s1
InChIKeyMWGCPRBVVATXOT-AOTTWXCTSA-N
MW447.45 g/mol
LogP-0.34
Rot. Bonds8

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

(3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46874386) has the molecular formula C20H25N5O7 and a molecular weight of 447.45 g/mol. Its IUPAC name is (3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46874386
Molecular FormulaC20H25N5O7
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Name(3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1OC
InChIInChI=1S/C20H25N5O7/c1-29-11-4-3-10(7-12(11)30-2)5-6-31-20-23-17(21)14-18(24-20)25(9-22-14)19-16(28)15(27)13(8-26)32-19/h3-4,7,9,13,15-16,19,26-28H,5-6,8H2,1-2H3,(H2,21,23,24)/t13-,15-,16-,19?/m0/s1
InChIKeyMWGCPRBVVATXOT-AOTTWXCTSA-N
XLogP-0.34
TPSA167.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46874386) is (3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1OC.
What is the InChIKey of (3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MWGCPRBVVATXOT-AOTTWXCTSA-N. The full InChI is InChI=1S/C20H25N5O7/c1-29-11-4-3-10(7-12(11)30-2)5-6-31-20-23-17(21)14-18(24-20)25(9-22-14)19-16(28)15(27)13(8-26)32-19/h3-4,7,9,13,15-16,19,26-28H,5-6,8H2,1-2H3,(H2,21,23,24)/t13-,15-,16-,19?/m0/s1.
What are the key properties of (3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 447.45 g/mol, XLogP of -0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46874386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).