8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione

C19H22N6O3 — CID 120749538

IUPAC8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)nc21
InChIInChI=1S/C19H22N6O3/c1-24-17-16(18(27)23-19(24)28)21-14(22-17)7-8-15(26)25-9-12(13(20)10-25)11-5-3-2-4-6-11/h2-6,12-13H,7-10,20H2,1H3,(H,21,22)(H,23,27,28)/t12-,13+/m0/s1
InChIKeyHVKPFFNKAHFYIJ-QWHCGFSZSA-N
MW382.42 g/mol
LogP-0.16
Rot. Bonds4

About 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione

8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione (PubChem CID 120749538) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione
PubChem CID120749538
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)nc21
InChIInChI=1S/C19H22N6O3/c1-24-17-16(18(27)23-19(24)28)21-14(22-17)7-8-15(26)25-9-12(13(20)10-25)11-5-3-2-4-6-11/h2-6,12-13H,7-10,20H2,1H3,(H,21,22)(H,23,27,28)/t12-,13+/m0/s1
InChIKeyHVKPFFNKAHFYIJ-QWHCGFSZSA-N
XLogP-0.16
TPSA129.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione with MolForge

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Related Compounds

8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride
CID 120749537
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 120745551
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
N-(2-aminoethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(2-phenylethyl)propanamide
CID 120885616
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one
CID 120746341
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one;hydrochloride
CID 120749607
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120749274
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 120748238
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 120748668

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione (CID 120749538) is 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)nc21.
What is the InChIKey of 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is HVKPFFNKAHFYIJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-24-17-16(18(27)23-19(24)28)21-14(22-17)7-8-15(26)25-9-12(13(20)10-25)11-5-3-2-4-6-11/h2-6,12-13H,7-10,20H2,1H3,(H,21,22)(H,23,27,28)/t12-,13+/m0/s1.
What are the key properties of 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione?
8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 382.42 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 120749538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).