(2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide

C23H23N7O5 — CID 167153288

IUPAC(2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
SMILESCNc1nc(-c2cncc(Oc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NOC)C[C@H]1O
InChIInChI=1S/C23H23N7O5/c1-24-20-18-21(30(12-26-18)23-16(31)9-17(35-23)22(32)29-33-2)28-19(27-20)13-8-15(11-25-10-13)34-14-6-4-3-5-7-14/h3-8,10-12,16-17,23,31H,9H2,1-2H3,(H,29,32)(H,24,27,28)/t16-,17+,23-/m1/s1
InChIKeyIBWBZRRPQLXEIH-SAHWJRBASA-N
MW477.48 g/mol
LogP2.05
Rot. Bonds7

About (2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide

(2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide (PubChem CID 167153288) has the molecular formula C23H23N7O5 and a molecular weight of 477.48 g/mol. Its IUPAC name is (2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
PubChem CID167153288
Molecular FormulaC23H23N7O5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name(2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
SMILESCNc1nc(-c2cncc(Oc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NOC)C[C@H]1O
InChIInChI=1S/C23H23N7O5/c1-24-20-18-21(30(12-26-18)23-16(31)9-17(35-23)22(32)29-33-2)28-19(27-20)13-8-15(11-25-10-13)34-14-6-4-3-5-7-14/h3-8,10-12,16-17,23,31H,9H2,1-2H3,(H,29,32)(H,24,27,28)/t16-,17+,23-/m1/s1
InChIKeyIBWBZRRPQLXEIH-SAHWJRBASA-N
XLogP2.05
TPSA145.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
CID 175465081
N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
CID 171422309
(2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 167153030
(2R)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465219
(2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
CID 167153007
(2S,4R,5R)-4-hydroxy-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-N-propan-2-yloxolane-2-carboxamide
CID 167153172
(2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide
CID 167153167
(2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide
CID 167153016
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 170317248
(1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 167153239
(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562497
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide (CID 167153288) is (2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide is CNc1nc(-c2cncc(Oc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NOC)C[C@H]1O.
What is the InChIKey of (2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide?
The InChIKey is IBWBZRRPQLXEIH-SAHWJRBASA-N. The full InChI is InChI=1S/C23H23N7O5/c1-24-20-18-21(30(12-26-18)23-16(31)9-17(35-23)22(32)29-33-2)28-19(27-20)13-8-15(11-25-10-13)34-14-6-4-3-5-7-14/h3-8,10-12,16-17,23,31H,9H2,1-2H3,(H,29,32)(H,24,27,28)/t16-,17+,23-/m1/s1.
What are the key properties of (2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide?
(2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide has a molecular weight of 477.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 167153288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).