(3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol

C12H18N6OS — CID 155535385

IUPAC(3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
SMILESCSC[C@H]1CN(Cc2[nH]nc3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C12H18N6OS/c1-20-5-7-2-18(4-9(7)19)3-8-10-11(17-16-8)12(13)15-6-14-10/h6-7,9,19H,2-5H2,1H3,(H,16,17)(H2,13,14,15)/t7-,9+/m1/s1
InChIKeyUXZLPUQLNMTIKB-APPZFPTMSA-N
MW294.38 g/mol
LogP0.09
Rot. Bonds4

About (3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol

(3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 155535385) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is (3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID155535385
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name(3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
SMILESCSC[C@H]1CN(Cc2[nH]nc3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C12H18N6OS/c1-20-5-7-2-18(4-9(7)19)3-8-10-11(17-16-8)12(13)15-6-14-10/h6-7,9,19H,2-5H2,1H3,(H,16,17)(H2,13,14,15)/t7-,9+/m1/s1
InChIKeyUXZLPUQLNMTIKB-APPZFPTMSA-N
XLogP0.09
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol (CID 155535385) is (3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol is CSC[C@H]1CN(Cc2[nH]nc3c(N)ncnc23)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is UXZLPUQLNMTIKB-APPZFPTMSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-20-5-7-2-18(4-9(7)19)3-8-10-11(17-16-8)12(13)15-6-14-10/h6-7,9,19H,2-5H2,1H3,(H,16,17)(H2,13,14,15)/t7-,9+/m1/s1.
What are the key properties of (3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
(3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 294.38 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 155535385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).