(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H19N5O6 — CID 10250438

IUPAC(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4COc5ccccc5O4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19N5O6/c24-5-11-14(25)15(26)18(29-11)23-8-21-13-16(19-7-20-17(13)23)22-12-6-27-9-3-1-2-4-10(9)28-12/h1-4,7-8,11-12,14-15,18,24-26H,5-6H2,(H,19,20,22)/t11-,12?,14-,15-,18-/m1/s1
InChIKeyMHTMWQIPHZOLKO-ULUUBLAKSA-N
MW401.38 g/mol
LogP-0.35
Rot. Bonds4

About (2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10250438) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10250438
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC Name(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4COc5ccccc5O4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19N5O6/c24-5-11-14(25)15(26)18(29-11)23-8-21-13-16(19-7-20-17(13)23)22-12-6-27-9-3-1-2-4-10(9)28-12/h1-4,7-8,11-12,14-15,18,24-26H,5-6H2,(H,19,20,22)/t11-,12?,14-,15-,18-/m1/s1
InChIKeyMHTMWQIPHZOLKO-ULUUBLAKSA-N
XLogP-0.35
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
(2S,3R,4S,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851
(2R,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167070145
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876117

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10250438) is (2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NC4COc5ccccc5O4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MHTMWQIPHZOLKO-ULUUBLAKSA-N. The full InChI is InChI=1S/C18H19N5O6/c24-5-11-14(25)15(26)18(29-11)23-8-21-13-16(19-7-20-17(13)23)22-12-6-27-9-3-1-2-4-10(9)28-12/h1-4,7-8,11-12,14-15,18,24-26H,5-6H2,(H,19,20,22)/t11-,12?,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 401.38 g/mol, XLogP of -0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10250438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).