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(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol

C22H26N8OS — CID 155516911

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@H](CSCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C22H26N8OS/c23-22-21-20(25-14-26-22)16(6-24-21)8-29-9-17(19(31)11-29)12-32-13-18-10-30(28-27-18)7-15-4-2-1-3-5-15/h1-6,10,14,17,19,24,31H,7-9,11-13H2,(H2,23,25,26)/t17-,19+/m1/s1
InChIKeyBEYKDLZXMMCWIZ-MJGOQNOKSA-N
MW450.57 g/mol
LogP1.91
Rot. Bonds8

About (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol (PubChem CID 155516911) has the molecular formula C22H26N8OS and a molecular weight of 450.57 g/mol. Its IUPAC name is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol
PubChem CID155516911
Molecular FormulaC22H26N8OS
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@H](CSCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C22H26N8OS/c23-22-21-20(25-14-26-22)16(6-24-21)8-29-9-17(19(31)11-29)12-32-13-18-10-30(28-27-18)7-15-4-2-1-3-5-15/h1-6,10,14,17,19,24,31H,7-9,11-13H2,(H2,23,25,26)/t17-,19+/m1/s1
InChIKeyBEYKDLZXMMCWIZ-MJGOQNOKSA-N
XLogP1.91
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol (CID 155516911) is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol is Nc1ncnc2c(CN3C[C@H](CSCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12.
What is the InChIKey of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol?
The InChIKey is BEYKDLZXMMCWIZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H26N8OS/c23-22-21-20(25-14-26-22)16(6-24-21)8-29-9-17(19(31)11-29)12-32-13-18-10-30(28-27-18)7-15-4-2-1-3-5-15/h1-6,10,14,17,19,24,31H,7-9,11-13H2,(H2,23,25,26)/t17-,19+/m1/s1.
What are the key properties of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol?
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol has a molecular weight of 450.57 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(1-benzyltriazol-4-yl)methylsulfanylmethyl]pyrrolidin-3-ol is sourced from PubChem (CID 155516911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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