(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol

C17H21N7O4 — CID 53310686

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol
SMILESCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2cccnc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H21N7O4/c1-19-17-23-11-14(18)21-8-22-15(11)24(17)16-13(26)12(25)10(28-16)7-27-6-9-3-2-4-20-5-9/h2-5,8,10,12-13,16,25-26H,6-7H2,1H3,(H,19,23)(H2,18,21,22)/t10-,12-,13-,16-/m1/s1
InChIKeyYFNVDWQSHZOXMH-XNIJJKJLSA-N
MW387.40 g/mol
LogP-0.32
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol (PubChem CID 53310686) has the molecular formula C17H21N7O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol
PubChem CID53310686
Molecular FormulaC17H21N7O4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol
SMILESCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2cccnc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H21N7O4/c1-19-17-23-11-14(18)21-8-22-15(11)24(17)16-13(26)12(25)10(28-16)7-27-6-9-3-2-4-20-5-9/h2-5,8,10,12-13,16,25-26H,6-7H2,1H3,(H,19,23)(H2,18,21,22)/t10-,12-,13-,16-/m1/s1
InChIKeyYFNVDWQSHZOXMH-XNIJJKJLSA-N
XLogP-0.32
TPSA153.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol (CID 53310686) is (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol is CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2cccnc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol?
The InChIKey is YFNVDWQSHZOXMH-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H21N7O4/c1-19-17-23-11-14(18)21-8-22-15(11)24(17)16-13(26)12(25)10(28-16)7-27-6-9-3-2-4-20-5-9/h2-5,8,10,12-13,16,25-26H,6-7H2,1H3,(H,19,23)(H2,18,21,22)/t10-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol has a molecular weight of 387.40 g/mol, XLogP of -0.32, 6 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-amino-8-(methylamino)purin-9-yl]-5-(pyridin-3-ylmethoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 53310686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).