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

C20H22N8O — CID 46939411

IUPAC(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@H](c4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C20H22N8O/c21-20-19-18(23-12-24-20)14(6-22-19)8-27-9-15(17(29)11-27)16-10-28(26-25-16)7-13-4-2-1-3-5-13/h1-6,10,12,15,17,22,29H,7-9,11H2,(H2,21,23,24)/t15-,17+/m1/s1
InChIKeyNVZFEIPYRBSQBA-WBVHZDCISA-N
MW390.45 g/mol
LogP1.14
Rot. Bonds5

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

(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol (PubChem CID 46939411) has the molecular formula C20H22N8O and a molecular weight of 390.45 g/mol. Its IUPAC name is (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol
PubChem CID46939411
Molecular FormulaC20H22N8O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@H](c4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C20H22N8O/c21-20-19-18(23-12-24-20)14(6-22-19)8-27-9-15(17(29)11-27)16-10-28(26-25-16)7-13-4-2-1-3-5-13/h1-6,10,12,15,17,22,29H,7-9,11H2,(H2,21,23,24)/t15-,17+/m1/s1
InChIKeyNVZFEIPYRBSQBA-WBVHZDCISA-N
XLogP1.14
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol (CID 46939411) is (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol is Nc1ncnc2c(CN3C[C@H](c4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12.
What is the InChIKey of (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol?
The InChIKey is NVZFEIPYRBSQBA-WBVHZDCISA-N. The full InChI is InChI=1S/C20H22N8O/c21-20-19-18(23-12-24-20)14(6-22-19)8-27-9-15(17(29)11-27)16-10-28(26-25-16)7-13-4-2-1-3-5-13/h1-6,10,12,15,17,22,29H,7-9,11H2,(H2,21,23,24)/t15-,17+/m1/s1.
What are the key properties of (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol?
(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol has a molecular weight of 390.45 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 46939411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).