3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide

C21H21FN6O5 — CID 91143028

IUPAC3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide
SMILESCONc1nc(C#Cc2ccc(F)cc2)nc2c1ncn2[C@@]1(CCC(N)=O)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21FN6O5/c1-32-27-19-17-20(26-16(25-19)7-4-12-2-5-13(22)6-3-12)28(11-24-17)21(9-8-15(23)30)18(31)14(29)10-33-21/h2-3,5-6,11,14,18,29,31H,8-10H2,1H3,(H2,23,30)(H,25,26,27)/t14-,18+,21+/m1/s1
InChIKeyNADIDYDQKLZPOK-IBZMOEQTSA-N
MW456.43 g/mol
LogP0.01
Rot. Bonds6

About 3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide

3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide (PubChem CID 91143028) has the molecular formula C21H21FN6O5 and a molecular weight of 456.43 g/mol. Its IUPAC name is 3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide
PubChem CID91143028
Molecular FormulaC21H21FN6O5
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Name3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide
SMILESCONc1nc(C#Cc2ccc(F)cc2)nc2c1ncn2[C@@]1(CCC(N)=O)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21FN6O5/c1-32-27-19-17-20(26-16(25-19)7-4-12-2-5-13(22)6-3-12)28(11-24-17)21(9-8-15(23)30)18(31)14(29)10-33-21/h2-3,5-6,11,14,18,29,31H,8-10H2,1H3,(H2,23,30)(H,25,26,27)/t14-,18+,21+/m1/s1
InChIKeyNADIDYDQKLZPOK-IBZMOEQTSA-N
XLogP0.01
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide?
The IUPAC name of 3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide (CID 91143028) is 3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide.
What is the SMILES notation for 3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide?
The canonical SMILES for 3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide is CONc1nc(C#Cc2ccc(F)cc2)nc2c1ncn2[C@@]1(CCC(N)=O)OC[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide?
The InChIKey is NADIDYDQKLZPOK-IBZMOEQTSA-N. The full InChI is InChI=1S/C21H21FN6O5/c1-32-27-19-17-20(26-16(25-19)7-4-12-2-5-13(22)6-3-12)28(11-24-17)21(9-8-15(23)30)18(31)14(29)10-33-21/h2-3,5-6,11,14,18,29,31H,8-10H2,1H3,(H2,23,30)(H,25,26,27)/t14-,18+,21+/m1/s1.
What are the key properties of 3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide?
3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide has a molecular weight of 456.43 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide is sourced from PubChem (CID 91143028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).