1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone

C21H21N5O6 — CID 11743895

IUPAC1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone
SMILESCONc1nc(C#Cc2ccc(C(C)=O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H21N5O6/c1-11(28)13-6-3-12(4-7-13)5-8-15-23-19(25-31-2)16-20(24-15)26(10-22-16)21-18(30)17(29)14(9-27)32-21/h3-4,6-7,10,14,17-18,21,27,29-30H,9H2,1-2H3,(H,23,24,25)/t14-,17-,18-,21-/m1/s1
InChIKeyMPFGTODTMYCUJG-HAXDFEGKSA-N
MW439.43 g/mol
LogP0.01
Rot. Bonds5

About 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone

1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone (PubChem CID 11743895) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone
PubChem CID11743895
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone
SMILESCONc1nc(C#Cc2ccc(C(C)=O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H21N5O6/c1-11(28)13-6-3-12(4-7-13)5-8-15-23-19(25-31-2)16-20(24-15)26(10-22-16)21-18(30)17(29)14(9-27)32-21/h3-4,6-7,10,14,17-18,21,27,29-30H,9H2,1-2H3,(H,23,24,25)/t14-,17-,18-,21-/m1/s1
InChIKeyMPFGTODTMYCUJG-HAXDFEGKSA-N
XLogP0.01
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 50.01
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'}

Analyze 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone (CID 11743895) is 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone is CONc1nc(C#Cc2ccc(C(C)=O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone?
The InChIKey is MPFGTODTMYCUJG-HAXDFEGKSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-11(28)13-6-3-12(4-7-13)5-8-15-23-19(25-31-2)16-20(24-15)26(10-22-16)21-18(30)17(29)14(9-27)32-21/h3-4,6-7,10,14,17-18,21,27,29-30H,9H2,1-2H3,(H,23,24,25)/t14-,17-,18-,21-/m1/s1.
What are the key properties of 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone?
1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone has a molecular weight of 439.43 g/mol, XLogP of 0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone is sourced from PubChem (CID 11743895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).