3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one

C12H18N8O2 — CID 110154457

IUPAC3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESNCCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)nc(N)nc32)C1
InChIInChI=1S/C12H18N8O2/c13-2-1-8(22)19-3-6(7(21)4-19)20-5-16-9-10(14)17-12(15)18-11(9)20/h5-7,21H,1-4,13H2,(H4,14,15,17,18)/t6-,7-/m0/s1
InChIKeyAANBLFXQXKRTOF-BQBZGAKWSA-N
MW306.33 g/mol
LogP-1.92
Rot. Bonds3

About 3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one

3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 110154457) has the molecular formula C12H18N8O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID110154457
Molecular FormulaC12H18N8O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESNCCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)nc(N)nc32)C1
InChIInChI=1S/C12H18N8O2/c13-2-1-8(22)19-3-6(7(21)4-19)20-5-16-9-10(14)17-12(15)18-11(9)20/h5-7,21H,1-4,13H2,(H4,14,15,17,18)/t6-,7-/m0/s1
InChIKeyAANBLFXQXKRTOF-BQBZGAKWSA-N
XLogP-1.92
TPSA162.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one (CID 110154457) is 3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one is NCCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)nc(N)nc32)C1.
What is the InChIKey of 3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is AANBLFXQXKRTOF-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H18N8O2/c13-2-1-8(22)19-3-6(7(21)4-19)20-5-16-9-10(14)17-12(15)18-11(9)20/h5-7,21H,1-4,13H2,(H4,14,15,17,18)/t6-,7-/m0/s1.
What are the key properties of 3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one?
3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 306.33 g/mol, XLogP of -1.92, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110154457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).