4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one

C19H30N4O3 — CID 58497539

IUPAC4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC[C@@H](C)Oc1nc(N)c2c(n1)N(CCCCC1CCOC1)C(=O)C2
InChIInChI=1S/C19H30N4O3/c1-3-6-13(2)26-19-21-17(20)15-11-16(24)23(18(15)22-19)9-5-4-7-14-8-10-25-12-14/h13-14H,3-12H2,1-2H3,(H2,20,21,22)/t13-,14?/m1/s1
InChIKeyDMFPYOGTKVIIOV-KWCCSABGSA-N
MW362.47 g/mol
LogP2.72
Rot. Bonds9

About 4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58497539) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58497539
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC[C@@H](C)Oc1nc(N)c2c(n1)N(CCCCC1CCOC1)C(=O)C2
InChIInChI=1S/C19H30N4O3/c1-3-6-13(2)26-19-21-17(20)15-11-16(24)23(18(15)22-19)9-5-4-7-14-8-10-25-12-14/h13-14H,3-12H2,1-2H3,(H2,20,21,22)/t13-,14?/m1/s1
InChIKeyDMFPYOGTKVIIOV-KWCCSABGSA-N
XLogP2.72
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58497539) is 4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC[C@@H](C)Oc1nc(N)c2c(n1)N(CCCCC1CCOC1)C(=O)C2.
What is the InChIKey of 4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is DMFPYOGTKVIIOV-KWCCSABGSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-3-6-13(2)26-19-21-17(20)15-11-16(24)23(18(15)22-19)9-5-4-7-14-8-10-25-12-14/h13-14H,3-12H2,1-2H3,(H2,20,21,22)/t13-,14?/m1/s1.
What are the key properties of 4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 362.47 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58497539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).