(1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol

C20H26N6O5 — CID 142117985

IUPAC(1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol
SMILESCC1([C@@H](O)[C@@H](O)[C@@H](O)n2c(NCCc3ccc(O)cc3)nc3c(N)ncnc32)C[C@H]1O
InChIInChI=1S/C20H26N6O5/c1-20(8-12(20)28)15(30)14(29)18(31)26-17-13(16(21)23-9-24-17)25-19(26)22-7-6-10-2-4-11(27)5-3-10/h2-5,9,12,14-15,18,27-31H,6-8H2,1H3,(H,22,25)(H2,21,23,24)/t12-,14-,15+,18-,20?/m1/s1
InChIKeyDGMFEOVJUKRZJC-URVYRCKBSA-N
MW430.47 g/mol
LogP-0.25
Rot. Bonds8

About (1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol

(1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol (PubChem CID 142117985) has the molecular formula C20H26N6O5 and a molecular weight of 430.47 g/mol. Its IUPAC name is (1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol
PubChem CID142117985
Molecular FormulaC20H26N6O5
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name(1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol
SMILESCC1([C@@H](O)[C@@H](O)[C@@H](O)n2c(NCCc3ccc(O)cc3)nc3c(N)ncnc32)C[C@H]1O
InChIInChI=1S/C20H26N6O5/c1-20(8-12(20)28)15(30)14(29)18(31)26-17-13(16(21)23-9-24-17)25-19(26)22-7-6-10-2-4-11(27)5-3-10/h2-5,9,12,14-15,18,27-31H,6-8H2,1H3,(H,22,25)(H2,21,23,24)/t12-,14-,15+,18-,20?/m1/s1
InChIKeyDGMFEOVJUKRZJC-URVYRCKBSA-N
XLogP-0.25
TPSA182.80 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.47
LogP ≤ 5-0.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol?
The IUPAC name of (1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol (CID 142117985) is (1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol?
The canonical SMILES for (1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol is CC1([C@@H](O)[C@@H](O)[C@@H](O)n2c(NCCc3ccc(O)cc3)nc3c(N)ncnc32)C[C@H]1O.
What is the InChIKey of (1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol?
The InChIKey is DGMFEOVJUKRZJC-URVYRCKBSA-N. The full InChI is InChI=1S/C20H26N6O5/c1-20(8-12(20)28)15(30)14(29)18(31)26-17-13(16(21)23-9-24-17)25-19(26)22-7-6-10-2-4-11(27)5-3-10/h2-5,9,12,14-15,18,27-31H,6-8H2,1H3,(H,22,25)(H2,21,23,24)/t12-,14-,15+,18-,20?/m1/s1.
What are the key properties of (1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol?
(1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol has a molecular weight of 430.47 g/mol, XLogP of -0.25, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol is sourced from PubChem (CID 142117985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).