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

C23H23N7O6 — CID 175465081

IUPAC(2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
SMILESCNc1nc(-c2cncc(Oc3ccccc3)c2)nc2c1ncn2C1O[C@@H](C(=O)NOC)C(O)C1O
InChIInChI=1S/C23H23N7O6/c1-24-20-15-21(30(11-26-15)23-17(32)16(31)18(36-23)22(33)29-34-2)28-19(27-20)12-8-14(10-25-9-12)35-13-6-4-3-5-7-13/h3-11,16-18,23,31-32H,1-2H3,(H,29,33)(H,24,27,28)/t16?,17?,18-,23?/m1/s1
InChIKeyNSRIZXCFNGTAOP-NTFGGDPESA-N
MW493.48 g/mol
LogP1.02
Rot. Bonds7

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

(2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide (PubChem CID 175465081) has the molecular formula C23H23N7O6 and a molecular weight of 493.48 g/mol. Its IUPAC name is (2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
PubChem CID175465081
Molecular FormulaC23H23N7O6
Molecular Weight493.48 g/mol
Exact Mass493.17
IUPAC Name(2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
SMILESCNc1nc(-c2cncc(Oc3ccccc3)c2)nc2c1ncn2C1O[C@@H](C(=O)NOC)C(O)C1O
InChIInChI=1S/C23H23N7O6/c1-24-20-15-21(30(11-26-15)23-17(32)16(31)18(36-23)22(33)29-34-2)28-19(27-20)12-8-14(10-25-9-12)35-13-6-4-3-5-7-13/h3-11,16-18,23,31-32H,1-2H3,(H,29,33)(H,24,27,28)/t16?,17?,18-,23?/m1/s1
InChIKeyNSRIZXCFNGTAOP-NTFGGDPESA-N
XLogP1.02
TPSA165.77 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
CID 167153288
N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
CID 171422309
(2R)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465219
(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
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(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
(2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465182
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
CID 164562337
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 164562570
3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 175465120
(2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562535
(2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 175465231

Frequently Asked Questions

What is the IUPAC name of (2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide (CID 175465081) is (2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide is CNc1nc(-c2cncc(Oc3ccccc3)c2)nc2c1ncn2C1O[C@@H](C(=O)NOC)C(O)C1O.
What is the InChIKey of (2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide?
The InChIKey is NSRIZXCFNGTAOP-NTFGGDPESA-N. The full InChI is InChI=1S/C23H23N7O6/c1-24-20-15-21(30(11-26-15)23-17(32)16(31)18(36-23)22(33)29-34-2)28-19(27-20)12-8-14(10-25-9-12)35-13-6-4-3-5-7-13/h3-11,16-18,23,31-32H,1-2H3,(H,29,33)(H,24,27,28)/t16?,17?,18-,23?/m1/s1.
What are the key properties of (2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide?
(2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide has a molecular weight of 493.48 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 175465081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).