(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C17H25N5O6 — CID 5273487

IUPAC(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCC1(C)OCC(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)O1
InChIInChI=1S/C17H25N5O6/c1-16(2)26-6-9(28-16)4-18-13-11-14(20-7-19-13)22(8-21-11)15-17(3,25)12(24)10(5-23)27-15/h7-10,12,15,23-25H,4-6H2,1-3H3,(H,18,19,20)/t9?,10-,12-,15-,17-/m1/s1
InChIKeyHFVXXEOTQJBJGS-UWXSQHSLSA-N
MW395.42 g/mol
LogP-0.61
Rot. Bonds5

About (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 5273487) has the molecular formula C17H25N5O6 and a molecular weight of 395.42 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID5273487
Molecular FormulaC17H25N5O6
Molecular Weight395.42 g/mol
Exact Mass395.18
IUPAC Name(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCC1(C)OCC(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)O1
InChIInChI=1S/C17H25N5O6/c1-16(2)26-6-9(28-16)4-18-13-11-14(20-7-19-13)22(8-21-11)15-17(3,25)12(24)10(5-23)27-15/h7-10,12,15,23-25H,4-6H2,1-3H3,(H,18,19,20)/t9?,10-,12-,15-,17-/m1/s1
InChIKeyHFVXXEOTQJBJGS-UWXSQHSLSA-N
XLogP-0.61
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 5273487) is (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is CC1(C)OCC(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)O1.
What is the InChIKey of (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is HFVXXEOTQJBJGS-UWXSQHSLSA-N. The full InChI is InChI=1S/C17H25N5O6/c1-16(2)26-6-9(28-16)4-18-13-11-14(20-7-19-13)22(8-21-11)15-17(3,25)12(24)10(5-23)27-15/h7-10,12,15,23-25H,4-6H2,1-3H3,(H,18,19,20)/t9?,10-,12-,15-,17-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 395.42 g/mol, XLogP of -0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 5273487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).