[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone

C21H24N6O4 — CID 21074575

IUPAC[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(Nc2ncnc3c2ncn3C2OC(CO)CC2O)C1
InChIInChI=1S/C21H24N6O4/c28-10-15-8-16(29)21(31-15)27-12-24-17-18(22-11-23-19(17)27)25-14-6-7-26(9-14)20(30)13-4-2-1-3-5-13/h1-5,11-12,14-16,21,28-29H,6-10H2,(H,22,23,25)
InChIKeyJHANUSIJHKGOQS-UHFFFAOYSA-N
MW424.46 g/mol
LogP0.79
Rot. Bonds5

About [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone

[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 21074575) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone
PubChem CID21074575
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(Nc2ncnc3c2ncn3C2OC(CO)CC2O)C1
InChIInChI=1S/C21H24N6O4/c28-10-15-8-16(29)21(31-15)27-12-24-17-18(22-11-23-19(17)27)25-14-6-7-26(9-14)20(30)13-4-2-1-3-5-13/h1-5,11-12,14-16,21,28-29H,6-10H2,(H,22,23,25)
InChIKeyJHANUSIJHKGOQS-UHFFFAOYSA-N
XLogP0.79
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone (CID 21074575) is [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(Nc2ncnc3c2ncn3C2OC(CO)CC2O)C1.
What is the InChIKey of [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is JHANUSIJHKGOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c28-10-15-8-16(29)21(31-15)27-12-24-17-18(22-11-23-19(17)27)25-14-6-7-26(9-14)20(30)13-4-2-1-3-5-13/h1-5,11-12,14-16,21,28-29H,6-10H2,(H,22,23,25).
What are the key properties of [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 424.46 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 21074575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).