3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C20H22N8O3S — CID 110148228

IUPAC3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCC(=O)N3C[C@@H](O)[C@H](n4cnc5c(N)ncnc54)C3)c(=O)c2c1C
InChIInChI=1S/C20H22N8O3S/c1-10-11(2)32-19-15(10)20(31)26(8-25-19)4-3-14(30)27-5-12(13(29)6-27)28-9-24-16-17(21)22-7-23-18(16)28/h7-9,12-13,29H,3-6H2,1-2H3,(H2,21,22,23)/t12-,13-/m1/s1
InChIKeyJZJLJKHQAOLSLM-CHWSQXEVSA-N
MW454.52 g/mol
LogP0.63
Rot. Bonds4

About 3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 110148228) has the molecular formula C20H22N8O3S and a molecular weight of 454.52 g/mol. Its IUPAC name is 3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID110148228
Molecular FormulaC20H22N8O3S
Molecular Weight454.52 g/mol
Exact Mass454.15
IUPAC Name3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCC(=O)N3C[C@@H](O)[C@H](n4cnc5c(N)ncnc54)C3)c(=O)c2c1C
InChIInChI=1S/C20H22N8O3S/c1-10-11(2)32-19-15(10)20(31)26(8-25-19)4-3-14(30)27-5-12(13(29)6-27)28-9-24-16-17(21)22-7-23-18(16)28/h7-9,12-13,29H,3-6H2,1-2H3,(H2,21,22,23)/t12-,13-/m1/s1
InChIKeyJZJLJKHQAOLSLM-CHWSQXEVSA-N
XLogP0.63
TPSA145.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5,6-dimethyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 18148112
5,6-dimethyl-3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119490382
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one
CID 110148229
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one
CID 166402055
3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 110154457
N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]cyclopropanecarbohydrazide
CID 36706486
5,6-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 18148182
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one
CID 110163214
5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 30796890
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]propanamide
CID 39603363

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 110148228) is 3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CCC(=O)N3C[C@@H](O)[C@H](n4cnc5c(N)ncnc54)C3)c(=O)c2c1C.
What is the InChIKey of 3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is JZJLJKHQAOLSLM-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H22N8O3S/c1-10-11(2)32-19-15(10)20(31)26(8-25-19)4-3-14(30)27-5-12(13(29)6-27)28-9-24-16-17(21)22-7-23-18(16)28/h7-9,12-13,29H,3-6H2,1-2H3,(H2,21,22,23)/t12-,13-/m1/s1.
What are the key properties of 3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 454.52 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110148228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).