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

C18H27N5O6 — CID 121486762

IUPAC(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCC1(C)OCCC(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)O1
InChIInChI=1S/C18H27N5O6/c1-17(2)27-5-4-10(29-17)6-19-14-12-15(21-8-20-14)23(9-22-12)16-18(3,26)13(25)11(7-24)28-16/h8-11,13,16,24-26H,4-7H2,1-3H3,(H,19,20,21)/t10?,11-,13-,16-,18-/m1/s1
InChIKeyPNNCDIBXHGZFMY-HGRYKIGZSA-N
MW409.44 g/mol
LogP-0.22
Rot. Bonds5

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

(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 121486762) has the molecular formula C18H27N5O6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxan-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-dioxan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID121486762
Molecular FormulaC18H27N5O6
Molecular Weight409.44 g/mol
Exact Mass409.20
IUPAC Name(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCC1(C)OCCC(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)O1
InChIInChI=1S/C18H27N5O6/c1-17(2)27-5-4-10(29-17)6-19-14-12-15(21-8-20-14)23(9-22-12)16-18(3,26)13(25)11(7-24)28-16/h8-11,13,16,24-26H,4-7H2,1-3H3,(H,19,20,21)/t10?,11-,13-,16-,18-/m1/s1
InChIKeyPNNCDIBXHGZFMY-HGRYKIGZSA-N
XLogP-0.22
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(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
(2R,3R,4R,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273501
(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46876783
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
CID 10430618
(2R,3R,4R,5R)-2-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 44582724
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(propoxyamino)purin-9-yl]oxolane-3,4-diol
CID 87668297
(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 58691067
amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid
CID 5273514
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxan-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-dioxan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 121486762) is (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxan-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-dioxan-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-dioxan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is CC1(C)OCCC(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-dioxan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is PNNCDIBXHGZFMY-HGRYKIGZSA-N. The full InChI is InChI=1S/C18H27N5O6/c1-17(2)27-5-4-10(29-17)6-19-14-12-15(21-8-20-14)23(9-22-12)16-18(3,26)13(25)11(7-24)28-16/h8-11,13,16,24-26H,4-7H2,1-3H3,(H,19,20,21)/t10?,11-,13-,16-,18-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 409.44 g/mol, XLogP of -0.22, 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-dioxan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 121486762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).