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

C18H22N6O4 — CID 53310684

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol
SMILESCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H22N6O4/c1-20-18-23-12-15(19)21-9-22-16(12)24(18)17-14(26)13(25)11(28-17)8-27-7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,25-26H,7-8H2,1H3,(H,20,23)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
InChIKeyXHQBSWATMHEIGW-LSCFUAHRSA-N
MW386.41 g/mol
LogP0.29
Rot. Bonds6

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

(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol (PubChem CID 53310684) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol
PubChem CID53310684
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol
SMILESCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H22N6O4/c1-20-18-23-12-15(19)21-9-22-16(12)24(18)17-14(26)13(25)11(28-17)8-27-7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,25-26H,7-8H2,1H3,(H,20,23)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
InChIKeyXHQBSWATMHEIGW-LSCFUAHRSA-N
XLogP0.29
TPSA140.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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-(phenylmethoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol (CID 53310684) is (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol is CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol?
The InChIKey is XHQBSWATMHEIGW-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-20-18-23-12-15(19)21-9-22-16(12)24(18)17-14(26)13(25)11(28-17)8-27-7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,25-26H,7-8H2,1H3,(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-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol has a molecular weight of 386.41 g/mol, XLogP of 0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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-(phenylmethoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 53310684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).