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

C15H21N5O2 — CID 138501084

IUPAC[(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1CC[C@H](c2c[nH]c3c(N)ncnc23)N1
InChIInChI=1S/C15H21N5O2/c1-2-3-12(21)22-7-9-4-5-11(20-9)10-6-17-14-13(10)18-8-19-15(14)16/h6,8-9,11,17,20H,2-5,7H2,1H3,(H2,16,18,19)/t9-,11+/m0/s1
InChIKeyBEPSVURYELCCDB-GXSJLCMTSA-N
MW303.37 g/mol
LogP1.68
Rot. Bonds5

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

[(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate (PubChem CID 138501084) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is [(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate
PubChem CID138501084
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name[(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1CC[C@H](c2c[nH]c3c(N)ncnc23)N1
InChIInChI=1S/C15H21N5O2/c1-2-3-12(21)22-7-9-4-5-11(20-9)10-6-17-14-13(10)18-8-19-15(14)16/h6,8-9,11,17,20H,2-5,7H2,1H3,(H2,16,18,19)/t9-,11+/m0/s1
InChIKeyBEPSVURYELCCDB-GXSJLCMTSA-N
XLogP1.68
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate?
The IUPAC name of [(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate (CID 138501084) is [(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate.
What is the SMILES notation for [(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate?
The canonical SMILES for [(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate is CCCC(=O)OC[C@@H]1CC[C@H](c2c[nH]c3c(N)ncnc23)N1.
What is the InChIKey of [(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate?
The InChIKey is BEPSVURYELCCDB-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-2-3-12(21)22-7-9-4-5-11(20-9)10-6-17-14-13(10)18-8-19-15(14)16/h6,8-9,11,17,20H,2-5,7H2,1H3,(H2,16,18,19)/t9-,11+/m0/s1.
What are the key properties of [(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate?
[(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate has a molecular weight of 303.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate is sourced from PubChem (CID 138501084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).