[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone

C18H20N4O3 — CID 163317399

IUPAC[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone
SMILESNc1ncc(C(=O)N2C[C@H]3COC[C@@]3(CO)C2)c(-c2ccccc2)n1
InChIInChI=1S/C18H20N4O3/c19-17-20-6-14(15(21-17)12-4-2-1-3-5-12)16(24)22-7-13-8-25-11-18(13,9-22)10-23/h1-6,13,23H,7-11H2,(H2,19,20,21)/t13-,18-/m0/s1
InChIKeyMOSNJDFWVDBEBA-UGSOOPFHSA-N
MW340.38 g/mol
LogP0.81
Rot. Bonds3

About [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone

[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone (PubChem CID 163317399) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone
PubChem CID163317399
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone
SMILESNc1ncc(C(=O)N2C[C@H]3COC[C@@]3(CO)C2)c(-c2ccccc2)n1
InChIInChI=1S/C18H20N4O3/c19-17-20-6-14(15(21-17)12-4-2-1-3-5-12)16(24)22-7-13-8-25-11-18(13,9-22)10-23/h1-6,13,23H,7-11H2,(H2,19,20,21)/t13-,18-/m0/s1
InChIKeyMOSNJDFWVDBEBA-UGSOOPFHSA-N
XLogP0.81
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone (CID 163317399) is [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone is Nc1ncc(C(=O)N2C[C@H]3COC[C@@]3(CO)C2)c(-c2ccccc2)n1.
What is the InChIKey of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone?
The InChIKey is MOSNJDFWVDBEBA-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H20N4O3/c19-17-20-6-14(15(21-17)12-4-2-1-3-5-12)16(24)22-7-13-8-25-11-18(13,9-22)10-23/h1-6,13,23H,7-11H2,(H2,19,20,21)/t13-,18-/m0/s1.
What are the key properties of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone?
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone has a molecular weight of 340.38 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone is sourced from PubChem (CID 163317399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).