(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C18H22N6O4 — CID 46852790

IUPAC(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3ccccc3)nc(N)nc21
InChIInChI=1S/C18H22N6O4/c1-18(27)13(26)11(8-25)28-16(18)24-9-21-12-14(22-17(19)23-15(12)24)20-7-10-5-3-2-4-6-10/h2-6,9,11,13,16,25-27H,7-8H2,1H3,(H3,19,20,22,23)/t11-,13-,16-,18-/m1/s1
InChIKeyHNSFIZVWOFBYAH-MAAOGQSESA-N
MW386.41 g/mol
LogP0.02
Rot. Bonds5

About (2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 46852790) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID46852790
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3ccccc3)nc(N)nc21
InChIInChI=1S/C18H22N6O4/c1-18(27)13(26)11(8-25)28-16(18)24-9-21-12-14(22-17(19)23-15(12)24)20-7-10-5-3-2-4-6-10/h2-6,9,11,13,16,25-27H,7-8H2,1H3,(H3,19,20,22,23)/t11-,13-,16-,18-/m1/s1
InChIKeyHNSFIZVWOFBYAH-MAAOGQSESA-N
XLogP0.02
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 46852790) is (2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3ccccc3)nc(N)nc21.
What is the InChIKey of (2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is HNSFIZVWOFBYAH-MAAOGQSESA-N. The full InChI is InChI=1S/C18H22N6O4/c1-18(27)13(26)11(8-25)28-16(18)24-9-21-12-14(22-17(19)23-15(12)24)20-7-10-5-3-2-4-6-10/h2-6,9,11,13,16,25-27H,7-8H2,1H3,(H3,19,20,22,23)/t11-,13-,16-,18-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 386.41 g/mol, XLogP of 0.02, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 46852790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).