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

C18H22N6O5 — CID 10001156

IUPAC(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccccc1CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H22N6O5/c1-28-10-5-3-2-4-9(10)6-20-15-12-16(23-18(19)22-15)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h2-5,8,11,13-14,17,25-27H,6-7H2,1H3,(H3,19,20,22,23)/t11-,13-,14-,17-/m1/s1
InChIKeyPLEHOIDGNGSDNF-LSCFUAHRSA-N
MW402.41 g/mol
LogP-0.36
Rot. Bonds6

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

(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10001156) has the molecular formula C18H22N6O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10001156
Molecular FormulaC18H22N6O5
Molecular Weight402.41 g/mol
Exact Mass402.17
IUPAC Name(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccccc1CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H22N6O5/c1-28-10-5-3-2-4-9(10)6-20-15-12-16(23-18(19)22-15)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h2-5,8,11,13-14,17,25-27H,6-7H2,1H3,(H3,19,20,22,23)/t11-,13-,14-,17-/m1/s1
InChIKeyPLEHOIDGNGSDNF-LSCFUAHRSA-N
XLogP-0.36
TPSA160.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 10252303
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10407877
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10669579
(3S,4R,5S)-2-[2-amino-6-[4-[[2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876447
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(3R,4S,5R)-2-[6-amino-2-[2-(2-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876732
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(2S,3S,4R,5S)-2-[2-amino-6-[5-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10722696
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(3S,4S,5R)-2-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399431

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10001156) is (2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccccc1CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PLEHOIDGNGSDNF-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H22N6O5/c1-28-10-5-3-2-4-9(10)6-20-15-12-16(23-18(19)22-15)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h2-5,8,11,13-14,17,25-27H,6-7H2,1H3,(H3,19,20,22,23)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 402.41 g/mol, XLogP of -0.36, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10001156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).