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

C18H20Cl2N6O4 — CID 25259723

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)c(Cl)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20Cl2N6O4/c1-29-6-11-13(27)14(28)17(30-11)26-16-12(15(21)23-7-24-16)25-18(26)22-5-8-2-3-9(19)10(20)4-8/h2-4,7,11,13-14,17,27-28H,5-6H2,1H3,(H,22,25)(H2,21,23,24)/t11-,13-,14-,17-/m1/s1
InChIKeyRYIGGQQHULYRSZ-LSCFUAHRSA-N
MW455.30 g/mol
LogP1.59
Rot. Bonds6

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

(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (PubChem CID 25259723) has the molecular formula C18H20Cl2N6O4 and a molecular weight of 455.30 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
PubChem CID25259723
Molecular FormulaC18H20Cl2N6O4
Molecular Weight455.30 g/mol
Exact Mass454.09
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)c(Cl)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20Cl2N6O4/c1-29-6-11-13(27)14(28)17(30-11)26-16-12(15(21)23-7-24-16)25-18(26)22-5-8-2-3-9(19)10(20)4-8/h2-4,7,11,13-14,17,27-28H,5-6H2,1H3,(H,22,25)(H2,21,23,24)/t11-,13-,14-,17-/m1/s1
InChIKeyRYIGGQQHULYRSZ-LSCFUAHRSA-N
XLogP1.59
TPSA140.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 51.59
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-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (CID 25259723) is (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is COC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)c(Cl)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The InChIKey is RYIGGQQHULYRSZ-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H20Cl2N6O4/c1-29-6-11-13(27)14(28)17(30-11)26-16-12(15(21)23-7-24-16)25-18(26)22-5-8-2-3-9(19)10(20)4-8/h2-4,7,11,13-14,17,27-28H,5-6H2,1H3,(H,22,25)(H2,21,23,24)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol has a molecular weight of 455.30 g/mol, XLogP of 1.59, 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-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 25259723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).