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

C20H21N5O6 — CID 10320311

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol
SMILESCONc1nc(C#Cc2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21N5O6/c1-29-12-6-3-11(4-7-12)5-8-14-22-18(24-30-2)15-19(23-14)25(10-21-15)20-17(28)16(27)13(9-26)31-20/h3-4,6-7,10,13,16-17,20,26-28H,9H2,1-2H3,(H,22,23,24)/t13-,16-,17-,20-/m1/s1
InChIKeyMZYNTNQYNANXII-AEVYOOLXSA-N
MW427.42 g/mol
LogP-0.18
Rot. Bonds5

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol (PubChem CID 10320311) has the molecular formula C20H21N5O6 and a molecular weight of 427.42 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol
PubChem CID10320311
Molecular FormulaC20H21N5O6
Molecular Weight427.42 g/mol
Exact Mass427.15
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol
SMILESCONc1nc(C#Cc2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21N5O6/c1-29-12-6-3-11(4-7-12)5-8-14-22-18(24-30-2)15-19(23-14)25(10-21-15)20-17(28)16(27)13(9-26)31-20/h3-4,6-7,10,13,16-17,20,26-28H,9H2,1-2H3,(H,22,23,24)/t13-,16-,17-,20-/m1/s1
InChIKeyMZYNTNQYNANXII-AEVYOOLXSA-N
XLogP-0.18
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol (CID 10320311) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol is CONc1nc(C#Cc2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is MZYNTNQYNANXII-AEVYOOLXSA-N. The full InChI is InChI=1S/C20H21N5O6/c1-29-12-6-3-11(4-7-12)5-8-14-22-18(24-30-2)15-19(23-14)25(10-21-15)20-17(28)16(27)13(9-26)31-20/h3-4,6-7,10,13,16-17,20,26-28H,9H2,1-2H3,(H,22,23,24)/t13-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 427.42 g/mol, XLogP of -0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 10320311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).