(2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde

C13H16N4O2 — CID 118409876

IUPAC(2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
SMILESCc1cn([C@H]2C[C@H](C)[C@@H](C=O)O2)c2ncnc(N)c12
InChIInChI=1S/C13H16N4O2/c1-7-3-10(19-9(7)5-18)17-4-8(2)11-12(14)15-6-16-13(11)17/h4-7,9-10H,3H2,1-2H3,(H2,14,15,16)/t7-,9+,10+/m0/s1
InChIKeyUYJYQEUPZGGJJH-FXBDTBDDSA-N
MW260.30 g/mol
LogP1.44
Rot. Bonds2

About (2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde

(2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde (PubChem CID 118409876) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
PubChem CID118409876
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
SMILESCc1cn([C@H]2C[C@H](C)[C@@H](C=O)O2)c2ncnc(N)c12
InChIInChI=1S/C13H16N4O2/c1-7-3-10(19-9(7)5-18)17-4-8(2)11-12(14)15-6-16-13(11)17/h4-7,9-10H,3H2,1-2H3,(H2,14,15,16)/t7-,9+,10+/m0/s1
InChIKeyUYJYQEUPZGGJJH-FXBDTBDDSA-N
XLogP1.44
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
The IUPAC name of (2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde (CID 118409876) is (2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
The canonical SMILES for (2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde is Cc1cn([C@H]2C[C@H](C)[C@@H](C=O)O2)c2ncnc(N)c12.
What is the InChIKey of (2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
The InChIKey is UYJYQEUPZGGJJH-FXBDTBDDSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-7-3-10(19-9(7)5-18)17-4-8(2)11-12(14)15-6-16-13(11)17/h4-7,9-10H,3H2,1-2H3,(H2,14,15,16)/t7-,9+,10+/m0/s1.
What are the key properties of (2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
(2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde has a molecular weight of 260.30 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde is sourced from PubChem (CID 118409876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).