(2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H23N5O6 — CID 57053917

IUPAC(2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccccc1CON1C=Nc2c(ncn2[C@@H]2O[C@H](CO)C(O)C2O)C1N
InChIInChI=1S/C18H23N5O6/c1-27-11-5-3-2-4-10(11)7-28-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(6-24)29-18/h2-5,8-9,12,14-16,18,24-26H,6-7,19H2,1H3/t12-,14?,15?,16?,18-/m1/s1
InChIKeyKNJGUEYZEDNIOF-JNPNPTKGSA-N
MW405.41 g/mol
LogP-0.43
Rot. Bonds6

About (2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57053917) has the molecular formula C18H23N5O6 and a molecular weight of 405.41 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57053917
Molecular FormulaC18H23N5O6
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name(2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccccc1CON1C=Nc2c(ncn2[C@@H]2O[C@H](CO)C(O)C2O)C1N
InChIInChI=1S/C18H23N5O6/c1-27-11-5-3-2-4-10(11)7-28-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(6-24)29-18/h2-5,8-9,12,14-16,18,24-26H,6-7,19H2,1H3/t12-,14?,15?,16?,18-/m1/s1
InChIKeyKNJGUEYZEDNIOF-JNPNPTKGSA-N
XLogP-0.43
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57053917) is (2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccccc1CON1C=Nc2c(ncn2[C@@H]2O[C@H](CO)C(O)C2O)C1N.
What is the InChIKey of (2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KNJGUEYZEDNIOF-JNPNPTKGSA-N. The full InChI is InChI=1S/C18H23N5O6/c1-27-11-5-3-2-4-10(11)7-28-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(6-24)29-18/h2-5,8-9,12,14-16,18,24-26H,6-7,19H2,1H3/t12-,14?,15?,16?,18-/m1/s1.
What are the key properties of (2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 405.41 g/mol, XLogP of -0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57053917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).