(2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H20N6O6 — CID 25259721

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc3c(c1)OCO3)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N6O6/c19-15-12-16(22-6-21-15)24(17-14(27)13(26)11(5-25)30-17)18(23-12)20-4-8-1-2-9-10(3-8)29-7-28-9/h1-3,6,11,13-14,17,25-27H,4-5,7H2,(H,20,23)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
InChIKeyHHKBVVSJOQGSQT-LSCFUAHRSA-N
MW416.39 g/mol
LogP-0.64
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 25259721) has the molecular formula C18H20N6O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID25259721
Molecular FormulaC18H20N6O6
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc3c(c1)OCO3)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N6O6/c19-15-12-16(22-6-21-15)24(17-14(27)13(26)11(5-25)30-17)18(23-12)20-4-8-1-2-9-10(3-8)29-7-28-9/h1-3,6,11,13-14,17,25-27H,4-5,7H2,(H,20,23)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
InChIKeyHHKBVVSJOQGSQT-LSCFUAHRSA-N
XLogP-0.64
TPSA170.03 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 25259721) is (2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(NCc1ccc3c(c1)OCO3)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HHKBVVSJOQGSQT-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H20N6O6/c19-15-12-16(22-6-21-15)24(17-14(27)13(26)11(5-25)30-17)18(23-12)20-4-8-1-2-9-10(3-8)29-7-28-9/h1-3,6,11,13-14,17,25-27H,4-5,7H2,(H,20,23)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 416.39 g/mol, XLogP of -0.64, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 25259721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).