3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione

C12H17N5O3S — CID 25016686

IUPAC3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione
SMILESCSC[C@@H]1CN(Cc2[nH]nc3c(=O)[nH]c(=O)[nH]c23)C[C@H]1O
InChIInChI=1S/C12H17N5O3S/c1-21-5-6-2-17(4-8(6)18)3-7-9-10(16-15-7)11(19)14-12(20)13-9/h6,8,18H,2-5H2,1H3,(H,15,16)(H2,13,14,19,20)/t6-,8+/m0/s1
InChIKeyNEZWUWYTGZUKNA-POYBYMJQSA-N
MW311.37 g/mol
LogP-0.90
Rot. Bonds4

About 3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione

3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione (PubChem CID 25016686) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione
PubChem CID25016686
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione
SMILESCSC[C@@H]1CN(Cc2[nH]nc3c(=O)[nH]c(=O)[nH]c23)C[C@H]1O
InChIInChI=1S/C12H17N5O3S/c1-21-5-6-2-17(4-8(6)18)3-7-9-10(16-15-7)11(19)14-12(20)13-9/h6,8,18H,2-5H2,1H3,(H,15,16)(H2,13,14,19,20)/t6-,8+/m0/s1
InChIKeyNEZWUWYTGZUKNA-POYBYMJQSA-N
XLogP-0.90
TPSA117.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione with MolForge

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Related Compounds

(3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
CID 155567171
(3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 25016939
N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide
CID 178134587
(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol
CID 73213975
(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
CID 73213610
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
CID 72829752
(4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol
CID 147240131
(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-4-ethylpyrrolidin-3-ol
CID 122691781
(3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11990569
3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 155494314
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
CID 10067695
7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 24799125

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione?
The IUPAC name of 3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione (CID 25016686) is 3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione.
What is the SMILES notation for 3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione?
The canonical SMILES for 3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione is CSC[C@@H]1CN(Cc2[nH]nc3c(=O)[nH]c(=O)[nH]c23)C[C@H]1O.
What is the InChIKey of 3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione?
The InChIKey is NEZWUWYTGZUKNA-POYBYMJQSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-21-5-6-2-17(4-8(6)18)3-7-9-10(16-15-7)11(19)14-12(20)13-9/h6,8,18H,2-5H2,1H3,(H,15,16)(H2,13,14,19,20)/t6-,8+/m0/s1.
What are the key properties of 3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione?
3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione has a molecular weight of 311.37 g/mol, XLogP of -0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione is sourced from PubChem (CID 25016686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).